vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.02.01 19:42:26
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.054 0.06 0.006 0.131 0.186 0.011 0.002 0.049 0.004 0 2*0.001 -0.001 0.003 0.001 6*0 -0.003 0.746
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.151 0.608 0.645-
2 0.188 0.977 0.484-
3 0.552 0.623 0.753- 13 1.40 19 1.61
4 0.439 0.244 0.877-
5 0.257 0.114 0.102-
6 0.741 0.556 0.307-
7 0.471 0.850 0.331-
8 0.696 0.613 0.981-
9 0.053 0.213 0.443-
10 0.041 0.511 0.713-
11 0.390 0.031 0.929-
12 0.464 0.031 0.453-
13 0.521 0.726 0.841- 3 1.40
14 0.159 0.942 0.216-
15 0.426 0.614 0.390-
16 0.887 0.624 0.274-
17 0.804 0.898 0.993-
18 0.681 0.736 0.813-
19 0.689 0.609 0.807- 3 1.61
20 0.283 0.436 0.341-
21 0.039 0.730 0.541-
22 0.363 0.838 0.222-
23 0.206 0.480 0.151-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.151338580 0.608418100 0.645354600
0.187704530 0.977032590 0.483512160
0.552034580 0.623246790 0.753215500
0.438643650 0.244229680 0.876835260
0.256664600 0.114129020 0.101658890
0.740505530 0.555916620 0.306997950
0.471188870 0.849936660 0.330951500
0.696375380 0.612602430 0.980853170
0.052831600 0.212783520 0.443076510
0.040918820 0.510692410 0.713153150
0.389769190 0.030525470 0.929326860
0.463751000 0.030732580 0.453146510
0.521277310 0.726058490 0.841427450
0.158723160 0.942460440 0.216451180
0.426362490 0.614034260 0.389832790
0.886784920 0.623955200 0.274075330
0.803854200 0.898443540 0.993169390
0.680716290 0.735943780 0.812512110
0.689305310 0.609442190 0.806923350
0.283196480 0.435844510 0.341098740
0.039349640 0.729778860 0.541338870
0.362619230 0.837682550 0.221666440
0.205710930 0.479687170 0.150610220
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.277E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 15
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.15133858 0.60841810 0.64535460
0.18770453 0.97703259 0.48351216
0.55203458 0.62324679 0.75321550
0.43864365 0.24422968 0.87683526
0.25666460 0.11412902 0.10165889
0.74050553 0.55591662 0.30699795
0.47118887 0.84993666 0.33095150
0.69637538 0.61260243 0.98085317
0.05283160 0.21278352 0.44307651
0.04091882 0.51069241 0.71315315
0.38976919 0.03052547 0.92932686
0.46375100 0.03073258 0.45314651
0.52127731 0.72605849 0.84142745
0.15872316 0.94246044 0.21645118
0.42636249 0.61403426 0.38983279
0.88678492 0.62395520 0.27407533
0.80385420 0.89844354 0.99316939
0.68071629 0.73594378 0.81251211
0.68930531 0.60944219 0.80692335
0.28319648 0.43584451 0.34109874
0.03934964 0.72977886 0.54133887
0.36261923 0.83768255 0.22166644
0.20571093 0.47968717 0.15061022
position of ions in cartesian coordinates (Angst):
1.66472438 6.08418100 6.45354600
2.06474983 9.77032590 4.83512160
6.07238038 6.23246790 7.53215500
4.82508015 2.44229680 8.76835260
2.82331060 1.14129020 1.01658890
8.14556083 5.55916620 3.06997950
5.18307757 8.49936660 3.30951500
7.66012918 6.12602430 9.80853170
0.58114760 2.12783520 4.43076510
0.45010702 5.10692410 7.13153150
4.28746109 0.30525470 9.29326860
5.10126100 0.30732580 4.53146510
5.73405041 7.26058490 8.41427450
1.74595476 9.42460440 2.16451180
4.68998739 6.14034260 3.89832790
9.75463412 6.23955200 2.74075330
8.84239620 8.98443540 9.93169390
7.48787919 7.35943780 8.12512110
7.58235841 6.09442190 8.06923350
3.11516128 4.35844510 3.41098740
0.43284604 7.29778860 5.41338870
3.98881153 8.37682550 2.21666440
2.26282023 4.79687170 1.50610220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 133279. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2252. kBytes
fftplans : 9805. kBytes
grid : 39441. kBytes
one-center: 141. kBytes
wavefun : 51640. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.2510000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2228
Maximum index for augmentation-charges 1019 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2072257E+03 (-0.1236574E+04)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -888.45418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.95583317
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00737249
eigenvalues EBANDS = -203.96198476
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.22567922 eV
energy without entropy = 207.21830673 energy(sigma->0) = 207.22322172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2074750E+03 (-0.2010685E+03)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -888.45418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.95583317
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.01217130
eigenvalues EBANDS = -411.44175676
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.24929399 eV
energy without entropy = -0.26146528 energy(sigma->0) = -0.25335109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4852509E+02 (-0.4470237E+02)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -888.45418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.95583317
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.02248986
eigenvalues EBANDS = -459.97716715
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.77438581 eV
energy without entropy = -48.79687567 energy(sigma->0) = -48.78188243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3319333E+01 (-0.3101926E+01)
number of electron 50.0000000 magnetization 1.2510000
augmentation part 50.0000000 magnetization 1.2510000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -888.45418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.95583317
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.05814746
eigenvalues EBANDS = -463.33215748
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.09371854 eV
energy without entropy = -52.15186600 energy(sigma->0) = -52.11310103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1714642E+00 (-0.1695377E+00)
number of electron 49.9999989 magnetization 0.7506179
augmentation part 0.5596829 magnetization 0.8033794
Broyden mixing:
rms(total) = 0.19674E+01 rms(broyden)= 0.19659E+01
rms(prec ) = 0.31349E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -888.45418469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.95583317
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.05980244
eigenvalues EBANDS = -463.50527664
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.26518271 eV
energy without entropy = -52.32498516 energy(sigma->0) = -52.28511686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3683508E+02 (-0.2628502E+02)
number of electron 50.0000010 magnetization 0.6739096
augmentation part -0.1254860 magnetization 0.6015205
Broyden mixing:
rms(total) = 0.44096E+01 rms(broyden)= 0.44067E+01
rms(prec ) = 0.71781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -927.44974765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.79678550
PAW double counting = 1337.02513589 -1307.34102487
entropy T*S EENTRO = -0.07362582
eigenvalues EBANDS = -463.94647143
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.10026215 eV
energy without entropy = -89.02663632 energy(sigma->0) = -89.07572021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.3649136E+02 (-0.5101236E+01)
number of electron 49.9999968 magnetization 0.6367121
augmentation part 0.1028485 magnetization 0.5132804
Broyden mixing:
rms(total) = 0.21717E+01 rms(broyden)= 0.21685E+01
rms(prec ) = 0.35259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2450
0.2450 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -910.30083272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.03163584
PAW double counting = 1338.38474254 -1308.60220853
entropy T*S EENTRO = 0.04008856
eigenvalues EBANDS = -444.05101234
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.60890042 eV
energy without entropy = -52.64898897 energy(sigma->0) = -52.62226327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.6007488E+01 (-0.1560139E+01)
number of electron 49.9999968 magnetization 0.6249858
augmentation part 0.0941729 magnetization 0.4437631
Broyden mixing:
rms(total) = 0.17905E+01 rms(broyden)= 0.17889E+01
rms(prec ) = 0.29100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2185
0.2534 0.2010 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.81921259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.70962042
PAW double counting = 1342.74076272 -1312.93995662
entropy T*S EENTRO = -0.14588152
eigenvalues EBANDS = -439.03543135
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.60141270 eV
energy without entropy = -46.45553118 energy(sigma->0) = -46.55278553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2050893E+01 (-0.6357694E+00)
number of electron 49.9999977 magnetization 0.6791862
augmentation part 0.0695694 magnetization 0.0901315
Broyden mixing:
rms(total) = 0.13692E+01 rms(broyden)= 0.13679E+01
rms(prec ) = 0.21981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
0.3658 0.3658 0.2983 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.22784700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.60315166
PAW double counting = 1342.99598840 -1313.18773007
entropy T*S EENTRO = -0.06978885
eigenvalues EBANDS = -437.55298010
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.55051971 eV
energy without entropy = -44.48073086 energy(sigma->0) = -44.52725676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1326136E+01 (-0.1886843E+01)
number of electron 49.9999992 magnetization 0.6813114
augmentation part 0.3542537 magnetization 0.1033819
Broyden mixing:
rms(total) = 0.13183E+01 rms(broyden)= 0.13138E+01
rms(prec ) = 0.21628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2871
0.4858 0.3133 0.3133 0.2234 0.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -903.88650684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.19652495
PAW double counting = 1338.93237245 -1309.05853439
entropy T*S EENTRO = -0.05185119
eigenvalues EBANDS = -442.89734704
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.87665582 eV
energy without entropy = -45.82480463 energy(sigma->0) = -45.85937209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9366896E+00 (-0.4695102E+00)
number of electron 49.9999990 magnetization 0.7200553
augmentation part 0.3153832 magnetization -0.5817312
Broyden mixing:
rms(total) = 0.10930E+01 rms(broyden)= 0.10922E+01
rms(prec ) = 0.16462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2439
0.4762 0.3136 0.3136 0.2247 0.1016 0.0336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -906.20705305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.20308939
PAW double counting = 1363.11608513 -1333.21198286
entropy T*S EENTRO = -0.02534366
eigenvalues EBANDS = -439.70344746
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.93996626 eV
energy without entropy = -44.91462261 energy(sigma->0) = -44.93151838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1467412E+00 (-0.9371528E-01)
number of electron 49.9999987 magnetization 0.7310204
augmentation part 0.2535681 magnetization -1.2495526
Broyden mixing:
rms(total) = 0.97436E+00 rms(broyden)= 0.97353E+00
rms(prec ) = 0.11897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2492
0.5519 0.3071 0.3071 0.1314 0.2143 0.0936 0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.34834670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.31070323
PAW double counting = 1370.15616077 -1340.24731272
entropy T*S EENTRO = 0.00091184
eigenvalues EBANDS = -438.55402772
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.79322505 eV
energy without entropy = -44.79413689 energy(sigma->0) = -44.79352900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2603877E-01 (-0.4082252E-02)
number of electron 49.9999986 magnetization 0.5660606
augmentation part 0.2481477 magnetization -1.5692596
Broyden mixing:
rms(total) = 0.98549E+00 rms(broyden)= 0.98541E+00
rms(prec ) = 0.11786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2471
0.5823 0.2089 0.2973 0.2973 0.2025 0.0976 0.1455 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.38930713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.33548444
PAW double counting = 1370.40389066 -1340.49420381
entropy T*S EENTRO = 0.00428060
eigenvalues EBANDS = -438.56809483
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.81926382 eV
energy without entropy = -44.82354442 energy(sigma->0) = -44.82069068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3285188E+00 (-0.2121672E-01)
number of electron 49.9999985 magnetization 0.3566779
augmentation part 0.2448838 magnetization -0.8724810
Broyden mixing:
rms(total) = 0.84012E+00 rms(broyden)= 0.83957E+00
rms(prec ) = 0.10550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2679
0.5673 0.2608 0.3119 0.3119 0.2373 0.2373 0.2285 0.0961 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.19553198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.37337513
PAW double counting = 1375.17391860 -1345.25570498
entropy T*S EENTRO = -0.02023288
eigenvalues EBANDS = -438.45525513
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.49074501 eV
energy without entropy = -44.47051213 energy(sigma->0) = -44.48400071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.4177167E+00 (-0.1913776E+00)
number of electron 49.9999986 magnetization 0.3570547
augmentation part 0.2038521 magnetization 1.6078845
Broyden mixing:
rms(total) = 0.79780E+00 rms(broyden)= 0.79149E+00
rms(prec ) = 0.91375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2421
0.5670 0.2594 0.3113 0.3113 0.2321 0.2321 0.2277 0.0960 0.1577 0.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.79618972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.47654975
PAW double counting = 1381.16290439 -1351.23318855
entropy T*S EENTRO = -0.00449735
eigenvalues EBANDS = -438.40272643
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.90846167 eV
energy without entropy = -44.90396433 energy(sigma->0) = -44.90696256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.5974113E-01 (-0.5285136E-02)
number of electron 49.9999986 magnetization 0.3530992
augmentation part 0.2047148 magnetization 1.6531807
Broyden mixing:
rms(total) = 0.80336E+00 rms(broyden)= 0.80301E+00
rms(prec ) = 0.92139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2607
0.5677 0.2514 0.2195 0.2195 0.3025 0.3025 0.2525 0.2525 0.2346 0.1686
0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.80343967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.55646858
PAW double counting = 1381.10100765 -1351.17079340
entropy T*S EENTRO = 0.00069099
eigenvalues EBANDS = -438.42134093
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.84872054 eV
energy without entropy = -44.84941153 energy(sigma->0) = -44.84895087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1783216E+00 (-0.3533108E-02)
number of electron 49.9999986 magnetization 0.3526136
augmentation part 0.2041263 magnetization 1.5436744
Broyden mixing:
rms(total) = 0.79562E+00 rms(broyden)= 0.79560E+00
rms(prec ) = 0.91466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2539
0.5684 0.2555 0.2421 0.2421 0.2959 0.2959 0.2685 0.2685 0.2372 0.1707
0.0962 0.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.70534496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.66496127
PAW double counting = 1381.07250237 -1351.13867327
entropy T*S EENTRO = -0.01077132
eigenvalues EBANDS = -438.44175922
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.67039890 eV
energy without entropy = -44.65962758 energy(sigma->0) = -44.66680846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1655621E-01 (-0.2181971E-03)
number of electron 49.9999986 magnetization 0.3226764
augmentation part 0.2041080 magnetization 1.5467894
Broyden mixing:
rms(total) = 0.79685E+00 rms(broyden)= 0.79685E+00
rms(prec ) = 0.91595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2670
0.5681 0.2827 0.2827 0.2987 0.2987 0.2864 0.2864 0.2413 0.1729 0.0962
0.2476 0.2045 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.70218206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.67529409
PAW double counting = 1381.07572493 -1351.14185734
entropy T*S EENTRO = -0.00917261
eigenvalues EBANDS = -438.44033593
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.65384269 eV
energy without entropy = -44.64467008 energy(sigma->0) = -44.65078515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3929677E-01 (-0.2639552E-01)
number of electron 49.9999986 magnetization 0.3183722
augmentation part 0.2061795 magnetization 1.3519764
Broyden mixing:
rms(total) = 0.71432E+00 rms(broyden)= 0.71390E+00
rms(prec ) = 0.80986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2976
0.5664 0.3251 0.3251 0.3573 0.3573 0.3244 0.3244 0.3162 0.3162 0.2481
0.0962 0.1742 0.2481 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.78894174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.70139222
PAW double counting = 1381.44146868 -1351.50422034
entropy T*S EENTRO = -0.05087247
eigenvalues EBANDS = -438.30205853
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.61454592 eV
energy without entropy = -44.56367345 energy(sigma->0) = -44.59758843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.9700013E-01 (-0.4384657E-02)
number of electron 49.9999986 magnetization 0.3314786
augmentation part 0.2057784 magnetization 1.2830319
Broyden mixing:
rms(total) = 0.70018E+00 rms(broyden)= 0.70009E+00
rms(prec ) = 0.78613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
0.5681 0.3380 0.3380 0.3748 0.3748 0.3211 0.3211 0.3139 0.3139 0.2414
0.1995 0.2452 0.0962 0.1728 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.82773881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.66788496
PAW double counting = 1381.77956712 -1351.84135450
entropy T*S EENTRO = -0.05578611
eigenvalues EBANDS = -438.32280496
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.71154606 eV
energy without entropy = -44.65575995 energy(sigma->0) = -44.69295069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.5432673E-01 (-0.6572125E-02)
number of electron 49.9999986 magnetization 0.3226160
augmentation part 0.2022741 magnetization 0.8420845
Broyden mixing:
rms(total) = 0.68238E+00 rms(broyden)= 0.68226E+00
rms(prec ) = 0.77075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
0.4529 0.4529 0.5021 0.5021 0.5850 0.3421 0.3421 0.3696 0.3696 0.3461
0.2535 0.1745 0.0962 0.2762 0.2161 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -907.91695441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.67810272
PAW double counting = 1381.83781744 -1351.90002752
entropy T*S EENTRO = -0.07069960
eigenvalues EBANDS = -438.17414419
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.65721933 eV
energy without entropy = -44.58651972 energy(sigma->0) = -44.63365279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2868684E-01 (-0.4427037E-02)
number of electron 49.9999986 magnetization 0.3725562
augmentation part 0.1983197 magnetization 1.1253364
Broyden mixing:
rms(total) = 0.70480E+00 rms(broyden)= 0.70477E+00
rms(prec ) = 0.78589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3515
0.5013 0.5013 0.4971 0.4971 0.5659 0.3821 0.3460 0.3460 0.3771 0.3771
0.3660 0.2531 0.1745 0.0962 0.2428 0.2428 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.04754793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.67713226
PAW double counting = 1381.97934117 -1352.04351418
entropy T*S EENTRO = -0.05871764
eigenvalues EBANDS = -438.02391242
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.62853249 eV
energy without entropy = -44.56981485 energy(sigma->0) = -44.60895994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5128248E+00 (-0.4630628E-01)
number of electron 49.9999987 magnetization 0.3913409
augmentation part 0.1884579 magnetization 0.1634693
Broyden mixing:
rms(total) = 0.67605E+00 rms(broyden)= 0.67519E+00
rms(prec ) = 0.83426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3580
0.5537 0.5537 0.5550 0.5550 0.4180 0.5651 0.3465 0.3465 0.3836 0.3836
0.3637 0.2504 0.2318 0.2108 0.0962 0.2537 0.1744 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.90869545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.72000592
PAW double counting = 1386.92460702 -1356.98939421
entropy T*S EENTRO = -0.04879369
eigenvalues EBANDS = -437.72777314
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.14135732 eV
energy without entropy = -45.09256363 energy(sigma->0) = -45.12509276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1696020E+00 (-0.4981636E-01)
number of electron 49.9999986 magnetization 0.3799898
augmentation part 0.2023255 magnetization -0.4993078
Broyden mixing:
rms(total) = 0.72294E+00 rms(broyden)= 0.72251E+00
rms(prec ) = 0.83268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3484
0.5534 0.5534 0.5550 0.5550 0.5652 0.4055 0.3472 0.3472 0.3880 0.3880
0.3670 0.0962 0.1744 0.2551 0.2385 0.2639 0.2243 0.2153 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.81590317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.74705520
PAW double counting = 1387.10238980 -1357.15679120
entropy T*S EENTRO = -0.04363396
eigenvalues EBANDS = -438.03276218
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.31095928 eV
energy without entropy = -45.26732531 energy(sigma->0) = -45.29641462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1695744E-01 (-0.6876984E-02)
number of electron 49.9999986 magnetization 0.3788034
augmentation part 0.2052993 magnetization -0.5264855
Broyden mixing:
rms(total) = 0.70761E+00 rms(broyden)= 0.70758E+00
rms(prec ) = 0.82675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3444
0.5207 0.5207 0.5509 0.5509 0.5647 0.4117 0.3925 0.3925 0.3478 0.3478
0.3715 0.2511 0.2670 0.1744 0.0962 0.2451 0.2351 0.2105 0.2187 0.2187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.74758512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.76780419
PAW double counting = 1387.20195600 -1357.25467884
entropy T*S EENTRO = -0.04941702
eigenvalues EBANDS = -438.10076728
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.29400184 eV
energy without entropy = -45.24458482 energy(sigma->0) = -45.27752950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3662068E-02 (-0.3900594E-03)
number of electron 49.9999986 magnetization 0.3553129
augmentation part 0.2061409 magnetization -0.5749553
Broyden mixing:
rms(total) = 0.71436E+00 rms(broyden)= 0.71435E+00
rms(prec ) = 0.83671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3298
0.5229 0.5229 0.5499 0.5499 0.5645 0.4110 0.3927 0.3927 0.3478 0.3478
0.3721 0.2514 0.2690 0.1744 0.0962 0.2499 0.2318 0.2112 0.2020 0.2020
0.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.70254424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.77018274
PAW double counting = 1387.12132895 -1357.17330924
entropy T*S EENTRO = -0.04672285
eigenvalues EBANDS = -438.14796137
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.29033977 eV
energy without entropy = -45.24361692 energy(sigma->0) = -45.27476549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2074648E-02 (-0.9625688E-02)
number of electron 49.9999986 magnetization 0.3552438
augmentation part 0.2021876 magnetization -0.5609446
Broyden mixing:
rms(total) = 0.73825E+00 rms(broyden)= 0.73817E+00
rms(prec ) = 0.86822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3802
0.5768 0.5768 0.5336 0.5336 0.5524 0.5524 0.5738 0.3886 0.3886 0.3495
0.3495 0.4024 0.4024 0.3479 0.3195 0.3195 0.2528 0.0962 0.1744 0.2329
0.2329 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.84558551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.76166168
PAW double counting = 1387.69449035 -1357.74954432
entropy T*S EENTRO = -0.03934469
eigenvalues EBANDS = -438.00277817
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.29241442 eV
energy without entropy = -45.25306973 energy(sigma->0) = -45.27929952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3289674E-01 (-0.4567018E-02)
number of electron 49.9999986 magnetization 0.4890588
augmentation part 0.2003459 magnetization -0.3185798
Broyden mixing:
rms(total) = 0.73438E+00 rms(broyden)= 0.73435E+00
rms(prec ) = 0.86526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4415
0.8693 0.8693 0.7016 0.7016 0.4675 0.4625 0.4625 0.5790 0.5790 0.5989
0.4246 0.4246 0.3505 0.3505 0.4038 0.4038 0.3082 0.2527 0.1744 0.0962
0.2336 0.2336 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -908.85680117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.77283133
PAW double counting = 1387.67232049 -1357.72876988
entropy T*S EENTRO = -0.04215684
eigenvalues EBANDS = -437.96562785
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.25951768 eV
energy without entropy = -45.21736084 energy(sigma->0) = -45.24546540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1233516E+00 (-0.3583345E-01)
number of electron 49.9999987 magnetization 0.4908831
augmentation part 0.1997698 magnetization -0.6723897
Broyden mixing:
rms(total) = 0.70913E+00 rms(broyden)= 0.70880E+00
rms(prec ) = 0.78430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4397
0.8324 0.8324 0.7219 0.7219 0.6219 0.5731 0.5731 0.4915 0.4915 0.4532
0.4290 0.4290 0.3505 0.3505 0.4100 0.4100 0.3075 0.2527 0.1744 0.0962
0.3556 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -909.65588832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.85311189
PAW double counting = 1389.27802638 -1359.33551535
entropy T*S EENTRO = -0.08032675
eigenvalues EBANDS = -437.33096337
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.38286929 eV
energy without entropy = -45.30254254 energy(sigma->0) = -45.35609371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.7003850E-02 (-0.1727541E-02)
number of electron 49.9999987 magnetization 0.5078164
augmentation part 0.2002306 magnetization -0.6475023
Broyden mixing:
rms(total) = 0.70926E+00 rms(broyden)= 0.70923E+00
rms(prec ) = 0.78361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
0.8897 0.8897 0.7333 0.7333 0.4887 0.4835 0.4835 0.5810 0.5810 0.6195
0.4282 0.4282 0.3505 0.3505 0.4082 0.4082 0.3080 0.2527 0.1744 0.0962
0.3257 0.2335 0.2335 0.2074 0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -909.65779174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.85073083
PAW double counting = 1389.27670057 -1359.33413653
entropy T*S EENTRO = -0.08124925
eigenvalues EBANDS = -437.33281325
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.38987314 eV
energy without entropy = -45.30862389 energy(sigma->0) = -45.36279005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.4890665E-01 (-0.1161731E-02)
number of electron 49.9999987 magnetization 0.5793625
augmentation part 0.2012284 magnetization -0.5232323
Broyden mixing:
rms(total) = 0.69354E+00 rms(broyden)= 0.69353E+00
rms(prec ) = 0.76413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4866
1.2055 1.2055 0.7855 0.7855 0.7032 0.6730 0.6730 0.4451 0.4451 0.6281
0.3505 0.3505 0.4333 0.4333 0.4342 0.4342 0.4128 0.4128 0.3066 0.2527
0.1744 0.0962 0.3365 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -909.74289284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.86022873
PAW double counting = 1389.55679953 -1359.61388925
entropy T*S EENTRO = -0.08726396
eigenvalues EBANDS = -437.30044825
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.43877979 eV
energy without entropy = -45.35151583 energy(sigma->0) = -45.40969181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5353637E+00 (-0.1835137E+00)
number of electron 49.9999988 magnetization 0.1058020
augmentation part 0.2064702 magnetization -0.6062159
Broyden mixing:
rms(total) = 0.54821E+00 rms(broyden)= 0.54667E+00
rms(prec ) = 0.67735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
1.2065 1.2065 0.7864 0.7864 0.7535 0.7746 0.7746 0.6811 0.4443 0.4443
0.5506 0.5506 0.3505 0.3505 0.4321 0.4321 0.4160 0.4160 0.4083 0.3059
0.2527 0.1744 0.0962 0.3495 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -911.71716444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.45593259
PAW double counting = 1402.10495032 -1372.12334474
entropy T*S EENTRO = -0.09566833
eigenvalues EBANDS = -436.48753512
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.97414348 eV
energy without entropy = -45.87847515 energy(sigma->0) = -45.94225404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1255952E+01 (-0.4309363E+00)
number of electron 49.9999989 magnetization -0.4378017
augmentation part 0.2196543 magnetization -0.8080872
Broyden mixing:
rms(total) = 0.66356E+00 rms(broyden)= 0.66247E+00
rms(prec ) = 0.85108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
1.0825 1.0825 0.8003 0.9804 0.9804 0.8364 0.8364 0.4436 0.4436 0.6503
0.6503 0.5948 0.3505 0.3505 0.4325 0.4325 0.4821 0.4821 0.4220 0.4220
0.3060 0.2527 0.0962 0.1744 0.3531 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.48730440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.43609289
PAW double counting = 1418.25329434 -1388.21438076
entropy T*S EENTRO = -0.03756110
eigenvalues EBANDS = -435.55701894
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.71819173 eV
energy without entropy = -44.68063063 energy(sigma->0) = -44.70567137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4177641E+01 (-0.5379126E+00)
number of electron 49.9999987 magnetization -0.4995277
augmentation part 0.2260155 magnetization -0.9026780
Broyden mixing:
rms(total) = 0.78754E+00 rms(broyden)= 0.78709E+00
rms(prec ) = 0.91940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
1.0760 1.0760 0.9766 0.9766 0.8396 0.8396 0.8034 0.6479 0.6479 0.4435
0.4435 0.6035 0.3505 0.3505 0.4325 0.4325 0.4743 0.4743 0.4217 0.4217
0.3060 0.2527 0.1744 0.0962 0.3533 0.2335 0.2335 0.2074 0.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.71654913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73706459
PAW double counting = 1426.74249563 -1396.65969217
entropy T*S EENTRO = -0.00295405
eigenvalues EBANDS = -433.52960194
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.54055083 eV
energy without entropy = -40.53759678 energy(sigma->0) = -40.53956615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.4685092E+00 (-0.4105327E-01)
number of electron 49.9999987 magnetization -0.5011430
augmentation part 0.2254291 magnetization -0.9173802
Broyden mixing:
rms(total) = 0.80249E+00 rms(broyden)= 0.80240E+00
rms(prec ) = 0.94492E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5213
1.0929 1.0929 1.0175 1.0175 0.8397 0.8397 0.7704 0.6719 0.6719 0.6239
0.4908 0.4908 0.4332 0.4332 0.3505 0.3505 0.4165 0.4165 0.3951 0.3061
0.2527 0.1744 0.0962 0.4426 0.4426 0.4783 0.3546 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.64999083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97905275
PAW double counting = 1426.11338244 -1396.02499106
entropy T*S EENTRO = -0.00412112
eigenvalues EBANDS = -433.37406009
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.07204167 eV
energy without entropy = -40.06792055 energy(sigma->0) = -40.07066796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.7162067E+00 (-0.8634556E-02)
number of electron 49.9999986 magnetization -0.4381784
augmentation part 0.2239717 magnetization -0.6952350
Broyden mixing:
rms(total) = 0.81675E+00 rms(broyden)= 0.81673E+00
rms(prec ) = 0.95314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
1.0823 1.0823 1.0505 1.0505 0.8526 0.8526 0.8417 0.8417 0.6935 0.6935
0.4433 0.4433 0.6192 0.5116 0.5116 0.3505 0.3505 0.4329 0.4329 0.4289
0.4289 0.4290 0.4290 0.0962 0.1744 0.3060 0.2527 0.3538 0.2335 0.2335
0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.75923295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49015291
PAW double counting = 1428.67992862 -1398.58489994
entropy T*S EENTRO = -0.00741931
eigenvalues EBANDS = -433.06305056
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.35583498 eV
energy without entropy = -39.34841567 energy(sigma->0) = -39.35336188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1834408E+00 (-0.2563558E-01)
number of electron 49.9999987 magnetization -0.4763929
augmentation part 0.2273722 magnetization -0.4991089
Broyden mixing:
rms(total) = 0.79726E+00 rms(broyden)= 0.79715E+00
rms(prec ) = 0.92420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5316
1.0733 1.0733 0.8932 0.8932 1.0570 1.0570 0.8428 0.8428 0.4433 0.4433
0.6852 0.6852 0.3538 0.2335 0.2335 0.2074 0.6250 0.4980 0.4980 0.3505
0.3505 0.4317 0.4317 0.0962 0.3967 0.3967 0.4165 0.4165 0.1744 0.2527
0.3061 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.71971014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.42186389
PAW double counting = 1429.15758976 -1399.06444293
entropy T*S EENTRO = -0.00136199
eigenvalues EBANDS = -433.22190059
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.53927575 eV
energy without entropy = -39.53791377 energy(sigma->0) = -39.53882176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1800682E+00 (-0.7177092E-02)
number of electron 49.9999987 magnetization -0.6074895
augmentation part 0.2308519 magnetization -0.4998711
Broyden mixing:
rms(total) = 0.80442E+00 rms(broyden)= 0.80438E+00
rms(prec ) = 0.94345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5333
1.0684 1.0684 1.0536 1.0536 0.9248 0.9248 0.8450 0.8450 0.6813 0.6813
0.4433 0.4433 0.6169 0.4980 0.4980 0.4332 0.4332 0.4318 0.4318 0.4222
0.4222 0.3505 0.3505 0.4095 0.4095 0.3060 0.2527 0.1744 0.0962 0.3538
0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.76520863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.30679627
PAW double counting = 1428.40225659 -1398.30998572
entropy T*S EENTRO = 0.00138462
eigenvalues EBANDS = -433.24327336
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.71934400 eV
energy without entropy = -39.72072861 energy(sigma->0) = -39.71980554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4062698E+00 (-0.6668508E-02)
number of electron 49.9999987 magnetization -0.1546559
augmentation part 0.2306871 magnetization -0.0444803
Broyden mixing:
rms(total) = 0.83499E+00 rms(broyden)= 0.83497E+00
rms(prec ) = 0.97607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.3112 1.3112 1.0960 1.0960 0.8710 1.0734 1.0734 0.8342 0.8342 0.8616
0.8616 0.4433 0.4433 0.6457 0.6457 0.5668 0.5668 0.5293 0.5293 0.3505
0.3505 0.4330 0.4330 0.5022 0.4204 0.4204 0.3060 0.2527 0.1744 0.0962
0.3538 0.2335 0.2335 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.82993136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.54012092
PAW double counting = 1427.84912110 -1397.75368777
entropy T*S EENTRO = -0.00255237
eigenvalues EBANDS = -433.00483097
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.31307421 eV
energy without entropy = -39.31052184 energy(sigma->0) = -39.31222342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2605647E+01 (-0.1174144E+00)
number of electron 49.9999988 magnetization 0.0859201
augmentation part 0.2532972 magnetization -0.4067343
Broyden mixing:
rms(total) = 0.73674E+00 rms(broyden)= 0.73648E+00
rms(prec ) = 0.91931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.4064 1.4064 1.0961 1.0961 0.8737 1.0598 1.0598 0.8336 0.8336 0.9229
0.9229 0.4433 0.4433 0.6536 0.6536 0.5330 0.5330 0.5543 0.5543 0.3505
0.3505 0.4330 0.4330 0.4922 0.4206 0.4206 0.3060 0.2527 0.0962 0.1744
0.3538 0.2335 0.2335 0.2074 0.2186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.81995973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.08400346
PAW double counting = 1429.35289277 -1399.28218826
entropy T*S EENTRO = -0.03589129
eigenvalues EBANDS = -434.10626485
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.91872166 eV
energy without entropy = -41.88283037 energy(sigma->0) = -41.90675789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.8452406E+00 (-0.7543480E-01)
number of electron 49.9999989 magnetization -0.0222240
augmentation part 0.2702568 magnetization -0.8445865
Broyden mixing:
rms(total) = 0.73998E+00 rms(broyden)= 0.73989E+00
rms(prec ) = 0.96310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
1.2949 1.2949 1.0874 1.0874 0.8684 1.0196 1.0196 0.9925 0.9925 0.8327
0.8327 0.6751 0.6751 0.3505 0.3505 0.5390 0.5390 0.5470 0.5470 0.4329
0.4329 0.4834 0.4205 0.4205 0.4487 0.3060 0.2527 0.1744 0.0962 0.4433
0.4433 0.3538 0.2335 0.2335 0.2074 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -913.06025828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.85492496
PAW double counting = 1430.21652984 -1400.14273169
entropy T*S EENTRO = -0.01339534
eigenvalues EBANDS = -434.50771799
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.76396226 eV
energy without entropy = -42.75056691 energy(sigma->0) = -42.75949714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.1853550E+00 (-0.8262510E-02)
number of electron 49.9999989 magnetization -0.3328998
augmentation part 0.2646904 magnetization -1.0714414
Broyden mixing:
rms(total) = 0.73488E+00 rms(broyden)= 0.73488E+00
rms(prec ) = 0.93691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
1.1016 1.1016 1.0754 1.0754 0.8997 0.8997 1.0416 1.0416 1.0293 1.0293
0.8318 0.8318 0.4433 0.4433 0.3538 0.6687 0.6687 0.2335 0.2335 0.2074
0.3505 0.3505 0.5369 0.5369 0.0962 0.4329 0.4329 0.5247 0.5247 0.1744
0.4899 0.2527 0.4211 0.4211 0.3060 0.4017 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.92920242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.85143225
PAW double counting = 1429.78150660 -1399.70624730
entropy T*S EENTRO = -0.02664791
eigenvalues EBANDS = -434.43813472
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.57860725 eV
energy without entropy = -42.55195934 energy(sigma->0) = -42.56972462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2942921E+00 (-0.2164161E+00)
number of electron 49.9999989 magnetization -0.3372476
augmentation part 0.2578991 magnetization -0.1830175
Broyden mixing:
rms(total) = 0.77644E+00 rms(broyden)= 0.77580E+00
rms(prec ) = 0.99019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6206
1.2872 1.2872 1.1930 1.0879 1.0879 0.8894 1.1125 1.1125 0.9775 0.9775
0.8288 0.8288 0.4433 0.4433 0.7457 0.7457 0.3538 0.2335 0.2335 0.2074
0.5955 0.5955 0.3505 0.3505 0.5349 0.5349 0.4329 0.4329 0.0962 0.5080
0.5080 0.4955 0.4955 0.4208 0.4208 0.1744 0.2527 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.60699550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97422525
PAW double counting = 1429.55054627 -1399.45457020
entropy T*S EENTRO = -0.02085438
eigenvalues EBANDS = -434.61535285
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.28431516 eV
energy without entropy = -42.26346078 energy(sigma->0) = -42.27736370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.7488143E+00 (-0.1447453E+00)
number of electron 49.9999989 magnetization -0.3730352
augmentation part 0.2968933 magnetization -0.9086961
Broyden mixing:
rms(total) = 0.79399E+00 rms(broyden)= 0.79311E+00
rms(prec ) = 0.11145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6157
1.4235 1.2546 1.2546 1.0839 1.0839 0.8851 1.1357 1.1357 0.9854 0.9854
0.8278 0.8278 0.4433 0.4433 0.7718 0.7718 0.3538 0.2335 0.2335 0.2074
0.6061 0.6061 0.3505 0.3505 0.5344 0.5344 0.4329 0.4329 0.5292 0.5292
0.4206 0.4206 0.4583 0.4583 0.0962 0.2527 0.3060 0.1744 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.20120095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.76952580
PAW double counting = 1437.67969341 -1407.57102520
entropy T*S EENTRO = -0.04159733
eigenvalues EBANDS = -435.55721147
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.03312949 eV
energy without entropy = -42.99153216 energy(sigma->0) = -43.01926372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1698820E+00 (-0.1214683E-01)
number of electron 49.9999989 magnetization -0.3860711
augmentation part 0.3042155 magnetization -0.7716739
Broyden mixing:
rms(total) = 0.81860E+00 rms(broyden)= 0.81850E+00
rms(prec ) = 0.11694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
1.4376 1.2362 1.2362 1.0813 1.0813 0.8854 1.1731 1.1731 1.0197 1.0197
0.8284 0.8284 0.4433 0.4433 0.7833 0.7833 0.3538 0.2335 0.2335 0.2074
0.6137 0.6137 0.3505 0.3505 0.5351 0.5351 0.4329 0.4329 0.5410 0.5410
0.0962 0.4731 0.4203 0.4203 0.1744 0.2527 0.3060 0.3543 0.3543 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.13999818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.65128204
PAW double counting = 1437.81449503 -1407.70896413
entropy T*S EENTRO = -0.03593907
eigenvalues EBANDS = -435.67257344
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.20301151 eV
energy without entropy = -43.16707244 energy(sigma->0) = -43.19103182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2079779E+00 (-0.8456893E-02)
number of electron 49.9999989 magnetization -0.3421068
augmentation part 0.3148898 magnetization -0.5525538
Broyden mixing:
rms(total) = 0.85046E+00 rms(broyden)= 0.85042E+00
rms(prec ) = 0.12442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.2047 1.2047 1.0762 1.0762 1.2070 1.2070 1.0368 1.0451 1.0451 0.9656
0.8295 0.8295 0.7906 0.7969 0.7969 0.4433 0.4433 0.3538 0.2335 0.2335
0.2074 0.6156 0.6156 0.3505 0.3505 0.5386 0.5386 0.5501 0.5501 0.4329
0.4329 0.0962 0.4778 0.4204 0.4204 0.1744 0.2527 0.3060 0.3870 0.3870
0.3587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -911.95033338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.66760864
PAW double counting = 1433.64270837 -1403.52981582
entropy T*S EENTRO = -0.01597503
eigenvalues EBANDS = -436.11386840
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.41098938 eV
energy without entropy = -43.39501435 energy(sigma->0) = -43.40566437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2852742E+00 (-0.1175857E-01)
number of electron 49.9999988 magnetization -0.1683669
augmentation part 0.3158531 magnetization -0.3828973
Broyden mixing:
rms(total) = 0.82878E+00 rms(broyden)= 0.82874E+00
rms(prec ) = 0.12120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
1.4903 1.4903 1.0628 1.0628 1.0026 1.0026 1.2153 1.2153 0.8801 1.0574
1.0574 0.8307 0.8307 0.8383 0.8383 0.4433 0.4433 0.3538 0.2335 0.2335
0.2074 0.6181 0.6181 0.3505 0.3505 0.5356 0.5356 0.4696 0.4696 0.4329
0.4329 0.5428 0.5428 0.0962 0.4727 0.4727 0.4204 0.4204 0.1744 0.2527
0.3060 0.3586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.09920852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.68328315
PAW double counting = 1426.94392517 -1396.82560070
entropy T*S EENTRO = -0.01313067
eigenvalues EBANDS = -436.27421822
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.69626355 eV
energy without entropy = -43.68313288 energy(sigma->0) = -43.69188666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.4485651E+00 (-0.5321522E-01)
number of electron 49.9999988 magnetization 0.3333349
augmentation part 0.3073720 magnetization 0.2795137
Broyden mixing:
rms(total) = 0.77346E+00 rms(broyden)= 0.77319E+00
rms(prec ) = 0.11262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.6878 1.6878 1.0103 1.0103 0.8809 1.0360 1.0360 1.1003 1.1003 1.0692
1.0692 0.8341 0.8341 0.9020 0.9020 0.4433 0.4433 0.3538 0.6829 0.6829
0.2335 0.2335 0.2074 0.5932 0.5932 0.3505 0.3505 0.6013 0.6013 0.5359
0.5359 0.4329 0.4329 0.4926 0.4926 0.0962 0.4842 0.4204 0.4204 0.1744
0.2527 0.3060 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.52824680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81148043
PAW double counting = 1419.13901233 -1389.01477138
entropy T*S EENTRO = -0.01607949
eigenvalues EBANDS = -436.42491001
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.14482867 eV
energy without entropy = -44.12874918 energy(sigma->0) = -44.13946884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1094665E+01 (-0.3279150E+00)
number of electron 49.9999989 magnetization 0.2511288
augmentation part 0.2984667 magnetization -0.1003684
Broyden mixing:
rms(total) = 0.74465E+00 rms(broyden)= 0.74338E+00
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
1.6082 1.6082 1.0488 1.0488 0.9710 0.9710 0.8805 1.0654 1.0654 1.1461
1.1461 0.8333 0.8333 0.8703 0.8703 0.4433 0.4433 0.7037 0.7037 0.3538
0.2335 0.2335 0.2074 0.5802 0.5802 0.3505 0.3505 0.5907 0.5907 0.5457
0.5457 0.5006 0.5006 0.4329 0.4329 0.4837 0.4205 0.4205 0.0962 0.1744
0.2527 0.3060 0.4272 0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.91418609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.87707701
PAW double counting = 1415.24018799 -1385.10564472
entropy T*S EENTRO = -0.01382730
eigenvalues EBANDS = -437.21178664
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.23949351 eV
energy without entropy = -45.22566621 energy(sigma->0) = -45.23488441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2724371E+00 (-0.2145447E-01)
number of electron 49.9999989 magnetization 0.1916813
augmentation part 0.2982621 magnetization -0.1543377
Broyden mixing:
rms(total) = 0.72870E+00 rms(broyden)= 0.72866E+00
rms(prec ) = 0.10392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6154
1.3584 1.2191 1.2191 0.9721 0.9721 1.1090 1.1090 1.1280 1.1280 0.7492
0.7492 0.8108 0.8108 0.4760 0.4760 0.3782 0.7143 0.7143 0.2519 0.2209
0.2209 0.1660 0.1660 0.6192 0.6192 0.5836 0.5836 0.4118 0.4118 0.5374
0.5374 0.5050 0.5050 0.2717 0.2717 0.1892 0.4129 0.4129 0.3126 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.96992077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97064368
PAW double counting = 1416.42512269 -1386.28742466
entropy T*S EENTRO = -0.01891921
eigenvalues EBANDS = -436.97524439
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.96705642 eV
energy without entropy = -44.94813721 energy(sigma->0) = -44.96075001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3826872E-01 (-0.4649829E+00)
number of electron 49.9999989 magnetization -0.1146358
augmentation part 0.2967839 magnetization -0.2002384
Broyden mixing:
rms(total) = 0.66504E+00 rms(broyden)= 0.66465E+00
rms(prec ) = 0.92748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
1.2906 1.2906 1.1971 1.1971 0.9983 0.9821 0.9821 1.1215 1.1215 0.8152
0.8152 0.8685 0.8685 0.4641 0.4641 0.4074 0.7499 0.7499 0.2667 0.2171
0.2171 0.2886 0.2886 0.6168 0.6168 0.5643 0.5643 0.4399 0.4399 0.5201
0.4996 0.4996 0.2844 0.2844 0.1903 0.4064 0.4064 0.3856 0.3856 0.2773
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.94921222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.71484088
PAW double counting = 1419.02283655 -1388.89487042
entropy T*S EENTRO = -0.06162071
eigenvalues EBANDS = -436.64944802
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.92878770 eV
energy without entropy = -44.86716699 energy(sigma->0) = -44.90824746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7307266E+00 (-0.1283154E+00)
number of electron 49.9999989 magnetization -0.2372522
augmentation part 0.3034644 magnetization -0.2048927
Broyden mixing:
rms(total) = 0.67599E+00 rms(broyden)= 0.67557E+00
rms(prec ) = 0.10042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
1.5411 1.5411 1.3010 1.3010 0.9076 1.1323 1.1323 0.7092 0.7092 0.8269
0.8269 0.8739 0.8739 0.4567 0.4567 0.4178 0.6956 0.6956 0.2687 0.2172
0.2172 0.3382 0.3382 0.6590 0.6590 0.5605 0.5605 0.5588 0.5588 0.5145
0.5145 0.5214 0.5214 0.3211 0.3211 0.1915 0.3106 0.3106 0.4136 0.4136
0.3084 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.86433907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.94356597
PAW double counting = 1425.56607084 -1395.48197976
entropy T*S EENTRO = -0.06280688
eigenvalues EBANDS = -436.64871167
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.65951431 eV
energy without entropy = -45.59670744 energy(sigma->0) = -45.63857869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6257758E+00 (-0.4820896E-01)
number of electron 49.9999988 magnetization -0.2431404
augmentation part 0.3197920 magnetization 0.0097945
Broyden mixing:
rms(total) = 0.79863E+00 rms(broyden)= 0.79829E+00
rms(prec ) = 0.12282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6128
1.5086 1.5086 1.2676 1.2676 1.0947 1.1312 1.1312 0.7711 0.7711 0.8427
0.8427 0.8880 0.8880 0.4604 0.4604 0.3928 0.6841 0.6841 0.2490 0.2185
0.2185 0.6651 0.6651 0.2970 0.2970 0.5601 0.5601 0.5603 0.5603 0.0581
0.5150 0.5150 0.5148 0.5148 0.2492 0.2492 0.3398 0.3398 0.1913 0.4131
0.4131 0.2654 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.83979883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.81561953
PAW double counting = 1424.57277453 -1394.48017992
entropy T*S EENTRO = -0.02122640
eigenvalues EBANDS = -437.22116523
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.28529008 eV
energy without entropy = -46.26406368 energy(sigma->0) = -46.27821461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.5039596E-01 (-0.5850212E-02)
number of electron 49.9999988 magnetization -0.2689600
augmentation part 0.3220070 magnetization -0.0238872
Broyden mixing:
rms(total) = 0.80443E+00 rms(broyden)= 0.80439E+00
rms(prec ) = 0.12380E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
1.5331 1.5331 1.2576 1.2576 1.0933 1.1313 1.1313 0.7623 0.7623 0.8426
0.8426 0.8900 0.8900 0.4510 0.4510 0.3863 0.6808 0.6808 0.2331 0.2331
0.2155 0.1085 0.2995 0.2995 0.6630 0.6630 0.5634 0.5634 0.5605 0.5605
0.1075 0.2952 0.2952 0.5135 0.5135 0.1916 0.3264 0.3264 0.5119 0.5119
0.4138 0.4138 0.3346 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.84393155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.86898832
PAW double counting = 1424.31384805 -1394.22029396
entropy T*S EENTRO = -0.02003393
eigenvalues EBANDS = -437.22215729
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.23489412 eV
energy without entropy = -46.21486018 energy(sigma->0) = -46.22821614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2124597E+00 (-0.5288204E-02)
number of electron 49.9999988 magnetization 0.6521238
augmentation part 0.3217765 magnetization 0.8180710
Broyden mixing:
rms(total) = 0.81508E+00 rms(broyden)= 0.81506E+00
rms(prec ) = 0.12492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6190
1.9639 1.2721 1.2721 0.8758 0.8758 1.0171 1.0171 0.5594 0.5594 0.6615
0.6615 0.7746 0.7746 0.3820 0.3820 0.5964 0.5964 0.2807 0.1994 0.1622
0.6743 0.6743 0.7559 0.7559 0.4953 0.4953 0.3406 0.3406 0.5677 0.5677
0.5948 0.5948 0.1876 0.3037 0.3673 0.3673 0.4895 0.4540 0.4540 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.82739596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.00515310
PAW double counting = 1422.46665653 -1392.36608901
entropy T*S EENTRO = -0.02162128
eigenvalues EBANDS = -437.16782402
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.02243440 eV
energy without entropy = -46.00081312 energy(sigma->0) = -46.01522731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.9632434E+01 (-0.4420769E+01)
number of electron 49.9999989 magnetization 0.6997793
augmentation part 0.3006781 magnetization 0.6328970
Broyden mixing:
rms(total) = 0.10834E+01 rms(broyden)= 0.10823E+01
rms(prec ) = 0.15173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
1.9918 1.2707 1.2707 0.8621 0.8621 1.0505 1.0505 0.5881 0.5881 0.6397
0.6397 0.4008 0.4008 0.7826 0.7826 0.5670 0.5670 0.2552 0.2005 0.1618
0.6938 0.6938 0.5710 0.5710 0.7475 0.7475 0.3612 0.3612 0.5598 0.5598
0.1863 0.1863 0.1873 0.5868 0.5868 0.3810 0.3810 0.4720 0.4627 0.4627
0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.75877834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.46102883
PAW double counting = 1386.32793727 -1355.86045902
entropy T*S EENTRO = 0.02583213
eigenvalues EBANDS = -437.47424718
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.39000006 eV
energy without entropy = -36.41583220 energy(sigma->0) = -36.39861078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1363902E+01 (-0.3384945E+00)
number of electron 49.9999988 magnetization 0.6950806
augmentation part 0.3200219 magnetization 1.2454352
Broyden mixing:
rms(total) = 0.97885E+00 rms(broyden)= 0.97838E+00
rms(prec ) = 0.13168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.0108 1.2734 1.2734 0.8291 0.8291 1.0247 1.0247 0.5810 0.5810 0.6142
0.6142 0.8197 0.8197 0.3879 0.3879 0.2891 0.5431 0.5431 0.1870 0.1655
0.7062 0.7062 0.7708 0.7708 0.5821 0.5821 0.1393 0.1393 0.5596 0.5596
0.3774 0.3774 0.5673 0.5673 0.1909 0.1909 0.4866 0.4692 0.4692 0.3765
0.3765 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.55853206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.33361241
PAW double counting = 1387.81892809 -1357.32760484
entropy T*S EENTRO = 0.00820335
eigenvalues EBANDS = -437.18939085
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.02609766 eV
energy without entropy = -35.03430101 energy(sigma->0) = -35.02883211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1796749E+00 (-0.1527376E-01)
number of electron 49.9999988 magnetization 0.7054052
augmentation part 0.3214597 magnetization 1.2551311
Broyden mixing:
rms(total) = 0.97728E+00 rms(broyden)= 0.97725E+00
rms(prec ) = 0.13167E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5898
1.9927 1.2734 1.2734 0.8081 0.8081 1.0206 1.0206 0.6216 0.6216 0.6147
0.6147 0.8203 0.8203 0.3867 0.3867 0.3177 0.5358 0.5358 0.2087 0.1419
0.1238 0.7051 0.7051 0.5912 0.5912 0.7682 0.7682 0.1722 0.1722 0.3784
0.3784 0.5583 0.5583 0.1902 0.1902 0.5678 0.5678 0.4846 0.4686 0.4686
0.3680 0.3680 0.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.54952386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.19657587
PAW double counting = 1387.69693918 -1357.20874715
entropy T*S EENTRO = 0.00836168
eigenvalues EBANDS = -437.23806457
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.20577261 eV
energy without entropy = -35.21413429 energy(sigma->0) = -35.20855983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1892437E+01 (-0.2416005E-01)
number of electron 49.9999988 magnetization 0.7392412
augmentation part 0.3210125 magnetization 1.4346305
Broyden mixing:
rms(total) = 0.99797E+00 rms(broyden)= 0.99795E+00
rms(prec ) = 0.13255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.5008 1.2071 1.2071 0.9018 0.9018 1.0442 1.0442 0.7153 0.7153 0.5980
0.5980 0.8308 0.8308 0.7106 0.7106 0.3919 0.3919 0.2957 0.2718 0.2718
0.2168 0.1637 0.7328 0.7328 0.5610 0.5610 0.7237 0.7237 0.3581 0.3581
0.5638 0.5638 0.5776 0.5776 0.1776 0.1776 0.3801 0.3801 0.3994 0.3994
0.3571 0.4615 0.4615 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.52562122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.75717415
PAW double counting = 1388.91707079 -1358.36957717
entropy T*S EENTRO = 0.01250456
eigenvalues EBANDS = -436.99357298
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.31333563 eV
energy without entropy = -33.32584019 energy(sigma->0) = -33.31750382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1115144E+02 (-0.3285422E+00)
number of electron 49.9999989 magnetization 0.6917440
augmentation part 0.3183847 magnetization 1.9738377
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.14615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5650
1.0214 0.9121 0.9121 1.0241 1.0241 1.0443 1.0443 1.0766 0.7141 0.7141
0.5160 0.5160 0.4319 0.6567 0.6567 0.2462 0.2462 0.2453 0.2453 0.1180
0.1180 0.6176 0.6176 0.8382 0.7122 0.1895 0.1895 0.5739 0.5739 0.4494
0.4494 0.4302 0.4302 0.5379 0.5379 0.2447 0.4973 0.4973 0.3997 0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.66927147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.28662591
PAW double counting = 1385.68117120 -1354.81736600
entropy T*S EENTRO = 0.03435131
eigenvalues EBANDS = -435.56608990
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.16189271 eV
energy without entropy = -22.19624402 energy(sigma->0) = -22.17334315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4303904E+01 (-0.5303142E-01)
number of electron 49.9999989 magnetization 0.6975684
augmentation part 0.3133522 magnetization 1.5468756
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11313E+01
rms(prec ) = 0.14479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5590
1.1075 1.1460 1.1460 0.9065 0.9065 1.0445 1.0445 1.0523 0.5366 0.5366
0.7145 0.7145 0.4328 0.3391 0.3391 0.5183 0.5183 0.6685 0.6685 0.8309
0.1305 0.1305 0.6426 0.6426 0.0769 0.0769 0.5706 0.5706 0.5030 0.5030
0.5518 0.5057 0.5057 0.4088 0.4088 0.0834 0.3446 0.3203 0.2598 0.2567
0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.51372603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.58341507
PAW double counting = 1386.00268940 -1355.24100543
entropy T*S EENTRO = 0.02255064
eigenvalues EBANDS = -436.20840699
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.46579710 eV
energy without entropy = -26.48834774 energy(sigma->0) = -26.47331398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4300918E+00 (-0.3845374E-02)
number of electron 49.9999989 magnetization 0.6964023
augmentation part 0.3109146 magnetization 1.3943491
Broyden mixing:
rms(total) = 0.11297E+01 rms(broyden)= 0.11296E+01
rms(prec ) = 0.14563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.2425 1.0838 1.0838 0.9200 0.9200 1.0440 1.0440 0.6710 0.6710 1.0297
0.6992 0.6992 0.4507 0.4056 0.3637 0.3637 0.4974 0.4974 0.1277 0.1277
0.6633 0.6633 0.0270 0.0270 0.8055 0.1665 0.1665 0.5937 0.5937 0.6269
0.4431 0.4431 0.2512 0.5448 0.5448 0.4610 0.4610 0.5450 0.3642 0.3642
0.4873 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.46875162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.24246258
PAW double counting = 1386.85953512 -1356.10345004
entropy T*S EENTRO = 0.02097970
eigenvalues EBANDS = -436.33535086
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.89588888 eV
energy without entropy = -26.91686857 energy(sigma->0) = -26.90288211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1059175E+00 (-0.3244543E-03)
number of electron 49.9999989 magnetization 0.6837068
augmentation part 0.3102533 magnetization 1.3513180
Broyden mixing:
rms(total) = 0.11310E+01 rms(broyden)= 0.11310E+01
rms(prec ) = 0.14606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5515
1.3597 1.1554 1.1554 0.9067 0.9067 1.0147 1.0147 1.0508 0.4334 0.4334
0.4427 0.4427 0.4826 0.4826 0.6755 0.6755 0.8636 0.6952 0.6952 0.4627
0.4627 0.1599 0.1506 0.1506 0.0007 0.1129 0.1129 0.5945 0.5945 0.6190
0.3870 0.3870 0.5122 0.5122 0.4558 0.4558 0.5317 0.4609 0.4361 0.4361
0.2683 0.2683 0.2959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.46601324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.17076997
PAW double counting = 1386.61743062 -1355.86311086
entropy T*S EENTRO = 0.02093978
eigenvalues EBANDS = -436.37050891
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.00180639 eV
energy without entropy = -27.02274617 energy(sigma->0) = -27.00878632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1640258E+00 (-0.4888984E-03)
number of electron 49.9999989 magnetization 0.6942463
augmentation part 0.3115959 magnetization 1.4292961
Broyden mixing:
rms(total) = 0.11276E+01 rms(broyden)= 0.11276E+01
rms(prec ) = 0.14540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
1.5930 1.1502 1.1502 0.8971 0.8971 0.6901 0.6901 1.0114 1.0114 1.0347
0.4374 0.4374 0.7325 0.7325 0.3779 0.3779 0.8703 0.4783 0.4783 0.7262
0.7262 0.1126 0.1126 0.1047 0.1047 0.5127 0.5127 0.1665 0.1665 0.1245
0.5880 0.5880 0.6148 0.4931 0.4931 0.4765 0.4765 0.2436 0.3513 0.4141
0.4141 0.3788 0.5268 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.45746392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.00348482
PAW double counting = 1386.19844558 -1355.45343924
entropy T*S EENTRO = 0.02174530
eigenvalues EBANDS = -436.36729102
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.16583224 eV
energy without entropy = -27.18757754 energy(sigma->0) = -27.17308067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4883573E+00 (-0.7688889E-03)
number of electron 49.9999989 magnetization 0.9473328
augmentation part 0.3128607 magnetization 1.7281013
Broyden mixing:
rms(total) = 0.11316E+01 rms(broyden)= 0.11316E+01
rms(prec ) = 0.14532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5465
0.9394 1.2045 1.2045 0.8136 0.8136 0.7740 0.7740 0.5444 0.5546 0.5546
0.9025 0.9025 0.8477 0.8477 0.5628 0.5628 0.6175 0.6175 0.6618 0.6618
0.1602 0.1602 0.4904 0.4904 0.0869 0.5981 0.5470 0.5470 0.4911 0.4911
0.3494 0.3494 0.1186 0.1186 0.0386 0.0900 0.1869 0.2816 0.4883 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.47073069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.42019011
PAW double counting = 1386.19800256 -1355.43883162
entropy T*S EENTRO = 0.02207384
eigenvalues EBANDS = -436.29686532
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.67747490 eV
energy without entropy = -26.69954873 energy(sigma->0) = -26.68483284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1375889E+02 (-0.1534764E+01)
number of electron 49.9999990 magnetization 0.9045806
augmentation part 0.3108527 magnetization 0.1598952
Broyden mixing:
rms(total) = 0.94642E+00 rms(broyden)= 0.94468E+00
rms(prec ) = 0.13713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
0.7949 0.7949 1.1495 1.1495 0.7661 0.7661 0.8370 0.8370 0.4962 0.4962
0.9181 0.9181 0.8423 0.8423 0.6456 0.6456 0.5566 0.5566 0.6393 0.6393
0.1608 0.1608 0.6699 0.4612 0.4612 0.0668 0.5461 0.5461 0.4960 0.4960
0.1613 0.1613 0.0592 0.0670 0.2130 0.2130 0.3341 0.3341 0.4831 0.4689
0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.68069581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63132188
PAW double counting = 1408.52356528 -1378.07371442
entropy T*S EENTRO = -0.00695257
eigenvalues EBANDS = -438.71857437
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.43636376 eV
energy without entropy = -40.42941120 energy(sigma->0) = -40.43404624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.3052189E+00 (-0.3056092E+00)
number of electron 49.9999990 magnetization 0.9010550
augmentation part 0.3151921 magnetization 0.1018361
Broyden mixing:
rms(total) = 0.95298E+00 rms(broyden)= 0.95289E+00
rms(prec ) = 0.13824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5606
1.3926 1.3784 1.3784 0.7856 0.7856 0.5652 0.5652 0.8554 0.8554 0.3642
0.9065 0.9065 0.8228 0.8228 0.6008 0.6008 0.6481 0.6481 0.1740 0.1740
0.7281 0.0772 0.0772 0.6153 0.6153 0.2363 0.2363 0.4359 0.4359 0.0861
0.1634 0.1634 0.5654 0.5654 0.4973 0.4973 0.5110 0.3605 0.3605 0.4274
0.3873 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -912.79228584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17091782
PAW double counting = 1412.44058148 -1381.99251535
entropy T*S EENTRO = -0.01322091
eigenvalues EBANDS = -438.83330828
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.13114484 eV
energy without entropy = -40.11792393 energy(sigma->0) = -40.12673787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1326980E+01 (-0.2936851E-01)
number of electron 49.9999990 magnetization 0.8580027
augmentation part 0.3107930 magnetization -0.1561691
Broyden mixing:
rms(total) = 0.87694E+00 rms(broyden)= 0.87688E+00
rms(prec ) = 0.12831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
1.5513 1.5513 0.9754 0.9754 0.7731 0.7731 0.7497 0.7497 0.3643 0.3643
0.7174 0.7174 0.8901 0.8901 0.5059 0.5059 0.7742 0.7742 0.6759 0.6759
0.2013 0.2013 0.7294 0.6000 0.6000 0.1472 0.1472 0.0672 0.4290 0.4290
0.1146 0.1146 0.0841 0.4988 0.4988 0.5563 0.5563 0.5565 0.3922 0.3922
0.3022 0.3022 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -913.34087773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90054075
PAW double counting = 1423.79909732 -1393.41873323
entropy T*S EENTRO = -0.00606080
eigenvalues EBANDS = -438.28077772
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.45812517 eV
energy without entropy = -41.45206436 energy(sigma->0) = -41.45610490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1433376E+01 (-0.6830403E-02)
number of electron 49.9999990 magnetization 0.7414925
augmentation part 0.3104386 magnetization -0.3196962
Broyden mixing:
rms(total) = 0.84102E+00 rms(broyden)= 0.84099E+00
rms(prec ) = 0.12495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5814
1.2024 1.6906 1.6906 0.7530 0.7586 0.7586 0.4490 0.4490 0.7477 0.7477
0.8661 0.8661 0.9386 0.9386 0.7396 0.7396 0.5427 0.5427 0.7925 0.7925
0.1684 0.1684 0.0687 0.1460 0.1460 0.4137 0.4137 0.6766 0.5674 0.5674
0.3977 0.3977 0.5717 0.5717 0.5008 0.5008 0.5504 0.4205 0.4205 0.3419
0.3265 0.1115 0.0588 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -913.60714524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60242553
PAW double counting = 1430.21654963 -1399.89939639
entropy T*S EENTRO = -0.00558627
eigenvalues EBANDS = -438.08703439
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.89150090 eV
energy without entropy = -42.88591462 energy(sigma->0) = -42.88963880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4912941E+01 (-0.2038927E+00)
number of electron 49.9999990 magnetization 0.6781826
augmentation part 0.3153874 magnetization -0.0079432
Broyden mixing:
rms(total) = 0.85418E+00 rms(broyden)= 0.85358E+00
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
1.4462 1.6630 1.6630 0.6951 0.6951 0.4441 0.4441 0.7500 0.7500 0.7683
0.7683 0.8662 0.8662 0.6727 0.6727 0.7593 0.7593 0.2700 0.2141 0.8030
0.1835 0.1835 0.3904 0.3904 0.0115 0.0451 0.1350 0.1350 0.6675 0.6675
0.4626 0.4626 0.5073 0.5073 0.3679 0.3679 0.4830 0.4537 0.3629 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -915.08558200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.36426447
PAW double counting = 1448.95983700 -1418.85087048
entropy T*S EENTRO = -0.01673423
eigenvalues EBANDS = -437.06404318
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.80444219 eV
energy without entropy = -47.78770796 energy(sigma->0) = -47.79886411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1390208E+01 (-0.2907190E+00)
number of electron 49.9999992 magnetization 0.4784601
augmentation part 0.2921281 magnetization 0.2078209
Broyden mixing:
rms(total) = 0.95297E+00 rms(broyden)= 0.95260E+00
rms(prec ) = 0.14780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
1.4981 1.6548 1.6548 0.5258 0.4769 0.7478 0.7478 0.7540 0.7540 0.2513
0.2513 0.1862 0.1862 0.7796 0.7796 0.8612 0.8612 0.8499 0.7542 0.7542
0.6529 0.6529 0.4168 0.4168 0.0142 0.0142 0.1370 0.1370 0.6788 0.6612
0.4273 0.4273 0.3724 0.3724 0.5039 0.5039 0.1884 0.3763 0.3763 0.4775
0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -914.96339183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.84574232
PAW double counting = 1454.13898750 -1423.94491482
entropy T*S EENTRO = -0.03272983
eigenvalues EBANDS = -437.34661420
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.41423462 eV
energy without entropy = -46.38150479 energy(sigma->0) = -46.40332468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1732246E+01 (-0.9979290E-01)
number of electron 49.9999992 magnetization 0.5116068
augmentation part 0.3007216 magnetization 0.7856702
Broyden mixing:
rms(total) = 0.10029E+01 rms(broyden)= 0.10025E+01
rms(prec ) = 0.15602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5752
1.5943 1.5615 1.5615 0.7718 0.7718 0.4928 0.4928 0.8523 0.8523 0.8609
0.8609 0.7403 0.7403 0.2923 0.2923 0.5724 0.5724 0.7442 0.7442 0.6744
0.6744 0.8039 0.1561 0.1561 0.0800 0.1859 0.1859 0.0137 0.0137 0.6722
0.3878 0.3878 0.5454 0.5454 0.5137 0.5137 0.4318 0.4318 0.3371 0.3371
0.4242 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -914.87328288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.41510676
PAW double counting = 1453.74225899 -1423.63837285
entropy T*S EENTRO = -0.03027788
eigenvalues EBANDS = -437.65059853
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.14648015 eV
energy without entropy = -48.11620226 energy(sigma->0) = -48.13638752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.8978346E-01 (-0.4306194E-01)
number of electron 49.9999991 magnetization 0.5056823
augmentation part 0.3107364 magnetization 0.5539393
Broyden mixing:
rms(total) = 0.99032E+00 rms(broyden)= 0.99018E+00
rms(prec ) = 0.15598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
1.6039 1.5404 1.5404 0.8186 0.8186 0.4726 0.4726 0.9275 0.9275 0.9073
0.9073 0.5990 0.5990 0.7020 0.7020 0.2223 0.2223 0.2470 0.2470 0.1421
0.6972 0.6972 0.8123 0.6974 0.6974 0.0160 0.0160 0.2467 0.2467 0.3138
0.3138 0.1244 0.4738 0.4738 0.6589 0.4946 0.4946 0.5527 0.5527 0.3331
0.3331 0.3987 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -915.35133333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.36174702
PAW double counting = 1456.17268411 -1426.07944942
entropy T*S EENTRO = -0.01582499
eigenvalues EBANDS = -437.21277325
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.23626361 eV
energy without entropy = -48.22043862 energy(sigma->0) = -48.23098861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.7445336E+00 (-0.1709543E+00)
number of electron 49.9999993 magnetization 0.4785599
augmentation part 0.2749106 magnetization 0.4982843
Broyden mixing:
rms(total) = 0.10405E+01 rms(broyden)= 0.10403E+01
rms(prec ) = 0.16106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
1.7098 1.5666 1.5666 0.6176 0.6176 0.4836 0.9183 0.9183 0.9456 0.9456
0.6245 0.6245 0.7793 0.7793 0.4871 0.4871 0.2266 0.2467 0.2467 0.6926
0.6926 0.1552 0.7820 0.6995 0.6995 0.1415 0.1415 0.5305 0.5305 0.0202
0.0202 0.3696 0.3696 0.6585 0.5277 0.5277 0.5592 0.4886 0.1957 0.1957
0.3432 0.3432 0.3495 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -915.86670935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.70094480
PAW double counting = 1456.16814943 -1426.06100602
entropy T*S EENTRO = -0.03046278
eigenvalues EBANDS = -436.29133230
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.49172998 eV
energy without entropy = -47.46126720 energy(sigma->0) = -47.48157572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5723940E-01 (-0.8353245E-02)
number of electron 49.9999992 magnetization 0.4910442
augmentation part 0.2887576 magnetization 0.4081356
Broyden mixing:
rms(total) = 0.10049E+01 rms(broyden)= 0.10048E+01
rms(prec ) = 0.15570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5656
1.9422 1.4018 0.9943 0.9943 0.5288 1.0523 1.0523 0.5477 0.5477 0.8635
0.8635 0.5937 0.5937 0.7866 0.7866 0.3013 0.3013 0.7804 0.5848 0.5848
0.2050 0.6770 0.6548 0.5430 0.5430 0.5208 0.4852 0.4852 0.0739 0.0518
0.0518 0.1300 0.1300 0.3702 0.3702 0.3565 0.3565 0.2360 0.2360 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -915.72874878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.62480481
PAW double counting = 1452.83268054 -1422.73281465
entropy T*S EENTRO = -0.02168717
eigenvalues EBANDS = -436.29741157
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.43449058 eV
energy without entropy = -47.41280341 energy(sigma->0) = -47.42726152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.6537968E+01 (-0.1319752E+01)
number of electron 49.9999993 magnetization 0.5493697
augmentation part 0.2784016 magnetization 0.4771984
Broyden mixing:
rms(total) = 0.11358E+01 rms(broyden)= 0.11356E+01
rms(prec ) = 0.16664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5686
1.4154 2.0594 0.9975 0.9975 0.5619 0.5538 0.5538 1.1215 0.8929 0.8929
0.9477 0.9477 0.3111 0.2921 0.2921 0.5588 0.5588 0.8480 0.5888 0.5888
0.0720 0.0401 0.0401 0.1412 0.1412 0.5608 0.5608 0.6719 0.6067 0.6067
0.5523 0.5523 0.3692 0.3692 0.4918 0.4105 0.4105 0.3267 0.2590 0.1031
0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -916.13571618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34371398
PAW double counting = 1449.72875461 -1419.44324265
entropy T*S EENTRO = -0.01167179
eigenvalues EBANDS = -434.26704711
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.89652291 eV
energy without entropy = -40.88485112 energy(sigma->0) = -40.89263232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.3332254E+01 (-0.1231472E+00)
number of electron 49.9999991 magnetization 0.5375786
augmentation part 0.3184481 magnetization 0.3213100
Broyden mixing:
rms(total) = 0.10647E+01 rms(broyden)= 0.10644E+01
rms(prec ) = 0.15595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
2.0656 1.4797 1.0183 1.0183 0.5972 0.6453 0.6453 1.0604 1.0350 1.0350
0.9242 0.9242 0.3763 0.8391 0.3250 0.3250 0.7448 0.5756 0.5756 0.6073
0.6073 0.4771 0.4771 0.1626 0.6598 0.6166 0.5243 0.5243 0.5072 0.5072
0.3908 0.3908 0.1703 0.1703 0.0651 0.0334 0.0099 0.0676 0.0926 0.2568
0.3442 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -916.42274831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.12989653
PAW double counting = 1459.92521909 -1429.54459528
entropy T*S EENTRO = 0.01557425
eigenvalues EBANDS = -433.55630095
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.56426843 eV
energy without entropy = -37.57984268 energy(sigma->0) = -37.56945985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.9340138E+00 (-0.2751185E-01)
number of electron 49.9999991 magnetization 0.6178897
augmentation part 0.3205662 magnetization 0.6376982
Broyden mixing:
rms(total) = 0.10174E+01 rms(broyden)= 0.10173E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5778
2.2271 1.4944 1.0197 1.0197 0.9968 0.9968 0.5031 0.5031 0.6043 0.6043
1.0088 1.0088 0.9682 0.3348 0.3348 0.8310 0.7444 0.5750 0.5750 0.3871
0.3871 0.3934 0.3934 0.5501 0.5501 0.6370 0.6370 0.5642 0.5642 0.5115
0.5115 0.3985 0.3985 0.0659 0.0810 0.0810 0.0242 0.0152 0.1092 0.1092
0.2585 0.4775 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -916.88877195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.73351969
PAW double counting = 1468.93793658 -1438.57967861
entropy T*S EENTRO = -0.01736818
eigenvalues EBANDS = -432.70457845
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.63025467 eV
energy without entropy = -36.61288649 energy(sigma->0) = -36.62446528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1011404E+01 (-0.1138224E-01)
number of electron 49.9999992 magnetization 0.8312847
augmentation part 0.3169325 magnetization 0.8415248
Broyden mixing:
rms(total) = 0.97573E+00 rms(broyden)= 0.97562E+00
rms(prec ) = 0.14240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5912
2.2639 1.4784 1.0407 1.0407 0.8683 0.8683 0.6122 0.9675 0.9675 0.4785
1.0169 1.0169 0.9593 0.6575 0.6575 0.3426 0.3426 0.8385 0.7407 0.2034
0.2034 0.4724 0.4724 0.5663 0.5663 0.5955 0.5955 0.6206 0.6206 0.4910
0.4910 0.4757 0.4757 0.4003 0.4003 0.1818 0.1818 0.0870 0.0459 0.0459
0.0356 0.0983 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.05944577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.62380309
PAW double counting = 1473.91704504 -1443.53057349
entropy T*S EENTRO = -0.04173388
eigenvalues EBANDS = -432.41663193
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.61885070 eV
energy without entropy = -35.57711682 energy(sigma->0) = -35.60493941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.9387543E+00 (-0.3088195E-01)
number of electron 49.9999991 magnetization 0.9842888
augmentation part 0.3127685 magnetization 0.7819237
Broyden mixing:
rms(total) = 0.91480E+00 rms(broyden)= 0.91463E+00
rms(prec ) = 0.13265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5753
1.6204 2.0166 1.2266 1.2266 1.1717 0.8258 0.8258 0.3102 0.3102 0.5672
0.5672 0.8149 0.8149 0.8585 0.6717 0.6717 0.5564 0.5564 0.1081 0.1081
0.1709 0.1709 0.0297 0.0293 0.1129 0.1129 0.3056 0.3056 0.6761 0.6761
0.6722 0.6392 0.5348 0.5348 0.4951 0.4951 0.1979 0.3589 0.3589 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.55287787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.38904352
PAW double counting = 1482.68787727 -1452.29485395
entropy T*S EENTRO = -0.06891654
eigenvalues EBANDS = -431.72905510
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.68009641 eV
energy without entropy = -34.61117987 energy(sigma->0) = -34.65712423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.9970550E+02 (-0.8302023E+02)
number of electron 49.9999892 magnetization 0.9879820
augmentation part 0.0312216 magnetization 3.1646613
Broyden mixing:
rms(total) = 0.51475E+01 rms(broyden)= 0.49922E+01
rms(prec ) = 0.56689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
2.0969 1.6159 1.2250 1.2250 1.1497 0.8257 0.8257 0.8742 0.8135 0.8135
0.5723 0.5723 0.6576 0.6576 0.3099 0.3099 0.5382 0.5382 0.7109 0.6555
0.6555 0.6339 0.5356 0.5356 0.3082 0.3082 0.1708 0.1708 0.1099 0.1099
0.1103 0.1103 0.0288 0.0003 0.0274 0.4858 0.4858 0.2059 0.3211 0.3508
0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.80328025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81525665
PAW double counting = 1495.95975395 -1465.80323148
entropy T*S EENTRO = -0.02295883
eigenvalues EBANDS = -525.41981834
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.38559206 eV
energy without entropy = -134.36263323 energy(sigma->0) = -134.37793912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1034386E+03 (-0.3384021E+03)
number of electron 49.9999985 magnetization 0.9899164
augmentation part 0.3535966 magnetization 1.2319222
Broyden mixing:
rms(total) = 0.14225E+01 rms(broyden)= 0.10092E+01
rms(prec ) = 0.13542E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5471
2.0827 1.6133 1.2223 1.2223 1.1505 0.8266 0.8266 0.8782 0.8100 0.8100
0.5638 0.5638 0.6648 0.6648 0.5339 0.5339 0.7114 0.6638 0.6638 0.3128
0.3128 0.6351 0.5260 0.5260 0.4927 0.4927 0.3060 0.3060 0.1841 0.1841
0.0829 0.0829 0.0969 0.0969 0.0437 0.0437 0.0020 0.0208 0.1919 0.3546
0.3546 0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.04768837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.68437368
PAW double counting = 1492.62728295 -1462.48582152
entropy T*S EENTRO = -0.04935338
eigenvalues EBANDS = -426.56451683
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.94703722 eV
energy without entropy = -30.89768385 energy(sigma->0) = -30.93058610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.6156319E+01 (-0.6023183E+00)
number of electron 49.9999989 magnetization 1.0323278
augmentation part 0.3163674 magnetization 1.2048181
Broyden mixing:
rms(total) = 0.92552E+00 rms(broyden)= 0.90356E+00
rms(prec ) = 0.12602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
1.7048 2.0876 1.0958 1.0958 1.1410 0.9493 0.9493 0.9483 0.8492 0.8492
0.5153 0.5153 0.2974 0.2974 0.5908 0.5908 0.1917 0.1917 0.2864 0.2864
0.5832 0.5832 0.6628 0.6628 0.6818 0.6539 0.5277 0.5277 0.5033 0.5033
0.3606 0.3606 0.3679 0.3679 0.0932 0.1096 0.1096 0.1202 0.0248 0.0018
0.0457 0.0264 0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.79542829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.58590838
PAW double counting = 1497.83561656 -1467.74555660
entropy T*S EENTRO = -0.05407757
eigenvalues EBANDS = -428.81850524
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.10335653 eV
energy without entropy = -37.04927896 energy(sigma->0) = -37.08533067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2546102E+01 (-0.8822680E-01)
number of electron 49.9999989 magnetization 1.0812742
augmentation part 0.3107603 magnetization 1.1212623
Broyden mixing:
rms(total) = 0.87464E+00 rms(broyden)= 0.87370E+00
rms(prec ) = 0.12251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5500
2.0518 1.7553 1.0383 1.0383 0.9628 0.9628 1.1395 0.5230 0.5230 0.9664
0.8755 0.8755 0.6009 0.6009 0.2914 0.2914 0.5971 0.5971 0.6771 0.6771
0.6628 0.6628 0.6088 0.5352 0.5352 0.3533 0.3533 0.2032 0.2032 0.4323
0.4323 0.3695 0.3695 0.3560 0.3560 0.0903 0.0425 0.1113 0.1113 0.0020
0.0000 0.0412 0.0880 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.95789332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52436342
PAW double counting = 1497.19975968 -1467.10955657
entropy T*S EENTRO = -0.05882450
eigenvalues EBANDS = -429.13599301
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64945806 eV
energy without entropy = -39.59063356 energy(sigma->0) = -39.62984990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1151315E+01 (-0.2136549E-01)
number of electron 49.9999989 magnetization 1.5696789
augmentation part 0.3062032 magnetization 1.4023709
Broyden mixing:
rms(total) = 0.82244E+00 rms(broyden)= 0.82238E+00
rms(prec ) = 0.11587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5417
2.1581 1.5114 1.0274 1.0274 0.9593 0.8905 0.8905 0.9110 0.3844 0.3844
0.6604 0.6604 0.7844 0.7844 0.5366 0.5366 0.6953 0.6953 0.1921 0.1921
0.6929 0.5649 0.5649 0.5208 0.5208 0.5777 0.2492 0.2492 0.0486 0.1303
0.1303 0.0161 0.0018 0.0489 0.0764 0.1349 0.2879 0.2879 0.2857 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.06564976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.59743341
PAW double counting = 1496.46315362 -1466.40282484
entropy T*S EENTRO = -0.05689066
eigenvalues EBANDS = -429.22468124
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.80077323 eV
energy without entropy = -40.74388256 energy(sigma->0) = -40.78180967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.5249256E+01 (-0.1632288E+01)
number of electron 49.9999988 magnetization 1.6406904
augmentation part 0.2412355 magnetization 0.4242344
Broyden mixing:
rms(total) = 0.76171E+00 rms(broyden)= 0.75970E+00
rms(prec ) = 0.10850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
2.1541 1.5373 1.0152 1.0152 0.9725 0.9725 0.9526 0.7914 0.7914 0.8937
0.3398 0.3398 0.5185 0.5185 0.6715 0.6715 0.7167 0.7167 0.7153 0.1583
0.1583 0.3189 0.3189 0.6003 0.6003 0.4622 0.4622 0.0582 0.2236 0.2236
0.0017 0.0447 0.0447 0.1246 0.1246 0.1096 0.1096 0.2835 0.3090 0.4986
0.4881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.63580616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53950637
PAW double counting = 1480.42936737 -1450.42407145
entropy T*S EENTRO = 0.01250882
eigenvalues EBANDS = -430.86022063
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.05002944 eV
energy without entropy = -46.06253826 energy(sigma->0) = -46.05419905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.9597766E+00 (-0.1333156E+00)
number of electron 49.9999988 magnetization 1.6592633
augmentation part 0.2463524 magnetization 0.4832324
Broyden mixing:
rms(total) = 0.71889E+00 rms(broyden)= 0.71876E+00
rms(prec ) = 0.10385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5349
2.1308 1.6368 1.0388 1.0388 0.9828 0.9828 0.8612 0.8612 0.9277 0.8268
0.7591 0.6708 0.6708 0.5105 0.5105 0.1885 0.2378 0.2378 0.2718 0.2718
0.5636 0.5636 0.5352 0.5352 0.6397 0.6397 0.1254 0.1254 0.5449 0.0428
0.2556 0.2556 0.0017 0.0235 0.1191 0.1191 0.1167 0.4038 0.4038 0.2169
0.3098 0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.49185629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.20741206
PAW double counting = 1479.93910012 -1450.01177691
entropy T*S EENTRO = 0.01338354
eigenvalues EBANDS = -431.55475476
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.00980600 eV
energy without entropy = -47.02318954 energy(sigma->0) = -47.01426718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1007430E+00 (-0.8477211E-02)
number of electron 49.9999988 magnetization 1.6976734
augmentation part 0.2480749 magnetization 0.5821931
Broyden mixing:
rms(total) = 0.70577E+00 rms(broyden)= 0.70575E+00
rms(prec ) = 0.10195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
2.0970 1.6387 1.0436 1.0436 0.9971 0.9971 0.8383 0.8383 0.9650 0.8908
0.6641 0.6641 0.3526 0.3526 0.4388 0.4388 0.6768 0.6768 0.7386 0.5852
0.5852 0.6360 0.6360 0.4441 0.4441 0.2042 0.4760 0.4760 0.3940 0.3940
0.0864 0.0864 0.3062 0.3062 0.2512 0.2512 0.0017 0.0432 0.0432 0.1215
0.1215 0.2098 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.50921673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.14945202
PAW double counting = 1479.62067969 -1449.75015612
entropy T*S EENTRO = 0.00964681
eigenvalues EBANDS = -431.51964087
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.11054896 eV
energy without entropy = -47.12019577 energy(sigma->0) = -47.11376456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3480236E-01 (-0.3460825E-01)
number of electron 49.9999988 magnetization 1.7557422
augmentation part 0.2475411 magnetization 0.7002764
Broyden mixing:
rms(total) = 0.68318E+00 rms(broyden)= 0.68314E+00
rms(prec ) = 0.98793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5504
2.0973 1.4108 1.0649 1.0649 1.0023 1.0023 0.7231 0.7231 0.9532 0.9532
0.8093 0.8093 0.5629 0.5629 0.3261 0.3261 0.7470 0.6752 0.6752 0.4148
0.4148 0.6030 0.6030 0.6245 0.5968 0.5968 0.1605 0.1605 0.4414 0.4414
0.4336 0.4336 0.0577 0.1500 0.1500 0.2661 0.2661 0.2734 0.2734 0.0017
0.1207 0.1207 0.0765 0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.63668856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.08843352
PAW double counting = 1480.35314624 -1450.50181520
entropy T*S EENTRO = -0.00007645
eigenvalues EBANDS = -431.33703710
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.14535132 eV
energy without entropy = -47.14527486 energy(sigma->0) = -47.14532583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3648223E+00 (-0.5303426E-01)
number of electron 49.9999988 magnetization 1.9829130
augmentation part 0.2493554 magnetization 0.9564512
Broyden mixing:
rms(total) = 0.65778E+00 rms(broyden)= 0.65773E+00
rms(prec ) = 0.94555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
0.9307 1.3675 1.3675 1.2478 0.7798 0.7798 0.8633 0.8633 0.9084 0.9084
0.9556 0.9556 0.2632 0.4824 0.4824 0.6870 0.6870 0.6387 0.6387 0.5355
0.5355 0.5058 0.5058 0.5097 0.5097 0.2721 0.2721 0.2918 0.2853 0.2853
0.2404 0.2404 0.1247 0.1247 0.0842 0.0842 0.1332 0.1332 0.0632 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.87874655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.17255518
PAW double counting = 1487.09054997 -1457.20256771
entropy T*S EENTRO = -0.00664830
eigenvalues EBANDS = -430.84435787
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.78052904 eV
energy without entropy = -46.77388074 energy(sigma->0) = -46.77831294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5652946E+00 (-0.2073684E+00)
number of electron 49.9999986 magnetization 2.1038972
augmentation part 0.2266495 magnetization 0.1656345
Broyden mixing:
rms(total) = 0.77148E+00 rms(broyden)= 0.77038E+00
rms(prec ) = 0.11285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.5353 1.4097 0.9335 0.8971 0.8971 0.8046 0.8046 0.9296 0.9296 0.9594
0.9594 0.9004 0.6574 0.6574 0.5459 0.5459 0.7099 0.7099 0.6099 0.6099
0.5654 0.5654 0.5123 0.5123 0.2641 0.2991 0.2991 0.4533 0.3917 0.2149
0.1696 0.1696 0.0880 0.0880 0.0957 0.0957 0.0426 0.1203 0.0870 0.0870
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.96005705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.73105328
PAW double counting = 1468.26588264 -1438.50356036
entropy T*S EENTRO = 0.02718044
eigenvalues EBANDS = -431.79500886
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.34582367 eV
energy without entropy = -47.37300411 energy(sigma->0) = -47.35488381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.9702719E-01 (-0.3860352E-01)
number of electron 49.9999986 magnetization 2.1086190
augmentation part 0.2309703 magnetization 0.2391271
Broyden mixing:
rms(total) = 0.73298E+00 rms(broyden)= 0.73278E+00
rms(prec ) = 0.10721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
1.7743 0.9229 1.3822 0.9202 0.9202 0.8775 0.8775 0.9830 0.9830 0.8558
0.8558 0.9044 0.6504 0.6504 0.6668 0.6668 0.2717 0.3440 0.3440 0.6936
0.6936 0.5769 0.5769 0.5663 0.5336 0.5336 0.4367 0.4367 0.4344 0.4344
0.2307 0.2307 0.1137 0.1137 0.2175 0.0708 0.0924 0.0924 0.0777 0.0777
0.0015 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.60925836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.50290510
PAW double counting = 1460.80135199 -1431.14036882
entropy T*S EENTRO = 0.02822468
eigenvalues EBANDS = -431.91439170
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.44285085 eV
energy without entropy = -47.47107554 energy(sigma->0) = -47.45225908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4460691E-02 (-0.2890185E-02)
number of electron 49.9999985 magnetization 2.1076308
augmentation part 0.2310709 magnetization 0.2444290
Broyden mixing:
rms(total) = 0.73070E+00 rms(broyden)= 0.73069E+00
rms(prec ) = 0.10695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
1.7722 0.9184 1.3931 0.8809 0.8809 0.8930 0.8930 0.9855 0.9855 0.8581
0.8581 0.9047 0.3065 0.6426 0.6426 0.6673 0.6673 0.3421 0.3421 0.6775
0.6775 0.5903 0.5903 0.5633 0.5513 0.5513 0.4318 0.4318 0.4286 0.4286
0.1234 0.1234 0.2336 0.2336 0.2154 0.0421 0.0421 0.0973 0.0973 0.0844
0.0844 0.0076 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.61352801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.50163634
PAW double counting = 1460.73966052 -1431.08171056
entropy T*S EENTRO = 0.02859298
eigenvalues EBANDS = -431.91064906
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.44731155 eV
energy without entropy = -47.47590452 energy(sigma->0) = -47.45684254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2818172E-02 (-0.2248373E-03)
number of electron 49.9999985 magnetization 2.1010746
augmentation part 0.2304122 magnetization 0.2423974
Broyden mixing:
rms(total) = 0.72971E+00 rms(broyden)= 0.72971E+00
rms(prec ) = 0.10685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5476
1.5545 1.5545 0.8782 1.3699 0.9450 0.9450 0.7535 0.7535 0.4601 0.4601
0.3780 0.8456 0.8456 0.6418 0.6418 0.8551 0.8551 0.6456 0.6456 0.6844
0.6844 0.4222 0.4222 0.5869 0.5869 0.5607 0.5607 0.5708 0.4561 0.4561
0.2523 0.2523 0.1381 0.1222 0.3367 0.2486 0.2486 0.0989 0.0989 0.0284
0.0015 0.0856 0.0856 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.65125165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.50349221
PAW double counting = 1460.81968435 -1431.16126969
entropy T*S EENTRO = 0.02965422
eigenvalues EBANDS = -431.87348905
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.44449337 eV
energy without entropy = -47.47414759 energy(sigma->0) = -47.45437811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1333631E+00 (-0.1276697E-01)
number of electron 49.9999986 magnetization 2.2357113
augmentation part 0.2313149 magnetization 0.3973767
Broyden mixing:
rms(total) = 0.73427E+00 rms(broyden)= 0.73422E+00
rms(prec ) = 0.10698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5424
0.8989 1.3130 1.3130 1.2584 0.6071 0.6071 0.8419 0.8419 0.8123 0.8123
0.7113 0.7113 0.2453 0.8027 0.8027 0.7175 0.7175 0.7452 0.7452 0.4761
0.4761 0.3498 0.3498 0.1757 0.1757 0.5454 0.5454 0.4863 0.4863 0.5088
0.3226 0.3226 0.3332 0.2696 0.1991 0.0232 0.0014 0.0331 0.0331 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.43382272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.41267397
PAW double counting = 1463.89241141 -1434.19396811
entropy T*S EENTRO = 0.01850276
eigenvalues EBANDS = -432.16234006
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.57785652 eV
energy without entropy = -47.59635928 energy(sigma->0) = -47.58402411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8729293E+00 (-0.3139131E+00)
number of electron 49.9999985 magnetization 2.2185776
augmentation part 0.2579415 magnetization 1.6543954
Broyden mixing:
rms(total) = 0.58726E+00 rms(broyden)= 0.58537E+00
rms(prec ) = 0.79878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5407
0.9056 1.4057 1.4057 1.1971 0.5075 0.5075 0.8334 0.8334 0.9089 0.9089
0.7036 0.7036 0.7639 0.7639 0.8133 0.8133 0.2402 0.7177 0.7177 0.4773
0.4773 0.3125 0.3125 0.5264 0.5264 0.5417 0.5417 0.4422 0.4422 0.0349
0.0263 0.0014 0.0829 0.0829 0.1672 0.1672 0.2548 0.2548 0.2560 0.2560
0.3343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.40360929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.68561071
PAW double counting = 1437.06572663 -1407.30981291
entropy T*S EENTRO = -0.02471388
eigenvalues EBANDS = -432.60681471
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.70492720 eV
energy without entropy = -46.68021332 energy(sigma->0) = -46.69668924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7358037E+00 (-0.2853564E+00)
number of electron 49.9999992 magnetization 2.1666636
augmentation part 0.2833216 magnetization 1.3559055
Broyden mixing:
rms(total) = 0.78122E+00 rms(broyden)= 0.78046E+00
rms(prec ) = 0.10210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5492
1.7330 0.9089 1.4223 0.9538 0.9538 0.5262 0.5262 1.0776 0.9139 0.9139
0.7027 0.7027 0.8176 0.8176 0.7381 0.7381 0.2411 0.6709 0.6709 0.3945
0.3945 0.2594 0.2594 0.1038 0.4258 0.4258 0.5809 0.5809 0.5250 0.5250
0.4873 0.4873 0.0232 0.0014 0.0636 0.0636 0.0994 0.0994 0.2785 0.2785
0.2862 0.3942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.72305720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.85134411
PAW double counting = 1478.71099090 -1448.65783801
entropy T*S EENTRO = -0.04670874
eigenvalues EBANDS = -434.46414817
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.44073086 eV
energy without entropy = -47.39402212 energy(sigma->0) = -47.42516128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.6905856E+00 (-0.3605679E+00)
number of electron 49.9999986 magnetization 2.1868787
augmentation part 0.2923494 magnetization 1.4838923
Broyden mixing:
rms(total) = 0.61317E+00 rms(broyden)= 0.61276E+00
rms(prec ) = 0.80479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5526
1.7517 0.8570 1.4170 0.9159 0.9159 0.6160 0.6160 1.0918 0.7031 0.7031
0.9351 0.9351 0.2380 0.2380 0.7506 0.7506 0.8217 0.8217 0.2649 0.2649
0.4655 0.4655 0.6732 0.6732 0.5410 0.5410 0.5933 0.5933 0.1017 0.1017
0.0216 0.0014 0.1962 0.1962 0.0882 0.1193 0.4833 0.4833 0.4107 0.4107
0.3180 0.3180 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.75032669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.96346155
PAW double counting = 1466.54603776 -1436.92916105
entropy T*S EENTRO = -0.03324959
eigenvalues EBANDS = -433.43559350
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.75014528 eV
energy without entropy = -46.71689568 energy(sigma->0) = -46.73906208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4736624E+00 (-0.2372054E-01)
number of electron 49.9999986 magnetization 2.2488968
augmentation part 0.2938324 magnetization 1.4999648
Broyden mixing:
rms(total) = 0.60096E+00 rms(broyden)= 0.60079E+00
rms(prec ) = 0.78119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5560
0.8696 1.5197 1.5197 1.0698 1.0698 0.4766 0.4766 1.0743 0.2492 0.2492
0.9716 0.9716 0.7054 0.7054 0.7847 0.7847 0.2562 0.2562 0.8236 0.8236
0.3305 0.3305 0.0164 0.0009 0.1031 0.1031 0.0889 0.0889 0.5554 0.5554
0.4045 0.4045 0.6562 0.6562 0.6341 0.5378 0.5378 0.5895 0.2293 0.4484
0.4484 0.3265 0.3265 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.81316519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.91274581
PAW double counting = 1473.61039465 -1443.54085877
entropy T*S EENTRO = -0.02758218
eigenvalues EBANDS = -433.30670348
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.27648292 eV
energy without entropy = -46.24890074 energy(sigma->0) = -46.26728886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2133879E-01 (-0.2095944E-01)
number of electron 49.9999986 magnetization 2.3394757
augmentation part 0.2883041 magnetization 1.5718813
Broyden mixing:
rms(total) = 0.52637E+00 rms(broyden)= 0.52623E+00
rms(prec ) = 0.68226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5373
1.3914 1.3914 1.3878 0.7160 0.9160 0.9160 0.9781 0.9781 0.5678 0.5678
0.2768 0.7547 0.7547 0.6827 0.6827 0.7064 0.7064 0.6277 0.6277 0.1497
0.4876 0.4876 0.5211 0.5211 0.3833 0.3833 0.4745 0.4357 0.4357 0.1506
0.1506 0.0395 0.0395 0.0027 0.1351 0.1351 0.0825 0.3066 0.3066 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -917.99397263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.84390523
PAW double counting = 1472.47405737 -1442.41126679
entropy T*S EENTRO = -0.02347755
eigenvalues EBANDS = -433.03307599
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.25514413 eV
energy without entropy = -46.23166658 energy(sigma->0) = -46.24731828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2816852E+00 (-0.1429337E-01)
number of electron 49.9999987 magnetization 2.4834246
augmentation part 0.2844702 magnetization 1.3533358
Broyden mixing:
rms(total) = 0.52086E+00 rms(broyden)= 0.52078E+00
rms(prec ) = 0.67718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.1631 1.1631 1.4001 1.4001 1.3817 0.7173 0.3798 0.3798 0.2745 0.9546
0.9546 0.5641 0.5641 0.7768 0.7768 0.6960 0.6960 0.4871 0.4871 0.5350
0.5350 0.6947 0.6404 0.6404 0.5885 0.5885 0.1854 0.1854 0.5279 0.4556
0.4556 0.0371 0.0296 0.0296 0.0019 0.0872 0.1588 0.2230 0.2230 0.4478
0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.33660820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.87969097
PAW double counting = 1474.84963934 -1444.82732612
entropy T*S EENTRO = -0.03338295
eigenvalues EBANDS = -432.95752867
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.53682938 eV
energy without entropy = -46.50344643 energy(sigma->0) = -46.52570173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1647446E+00 (-0.4914760E-01)
number of electron 49.9999986 magnetization 2.7274606
augmentation part 0.2729589 magnetization 0.8969958
Broyden mixing:
rms(total) = 0.49005E+00 rms(broyden)= 0.48963E+00
rms(prec ) = 0.62622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5766
1.4057 1.4057 0.6736 1.3530 1.3530 1.3606 0.4504 0.4504 0.9587 0.9587
1.0004 0.7238 0.7238 0.2722 0.9015 0.5838 0.5838 0.4350 0.4350 0.1695
0.1695 0.5970 0.5970 0.6964 0.6895 0.6148 0.6148 0.5446 0.5446 0.5810
0.4418 0.4418 0.4572 0.0423 0.0152 0.0019 0.0264 0.0891 0.1377 0.1377
0.3224 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.75617961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88013124
PAW double counting = 1470.45725609 -1440.45652088
entropy T*S EENTRO = -0.05346426
eigenvalues EBANDS = -432.33199357
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.37208476 eV
energy without entropy = -46.31862049 energy(sigma->0) = -46.35426334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8373505E-02 (-0.6466074E-01)
number of electron 49.9999986 magnetization 2.8279993
augmentation part 0.2609771 magnetization 0.7138116
Broyden mixing:
rms(total) = 0.49330E+00 rms(broyden)= 0.49275E+00
rms(prec ) = 0.65131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
1.4826 1.4826 0.6531 1.3843 1.2788 1.2788 0.8667 0.8667 0.5928 0.5928
0.8814 0.8814 0.9398 0.9398 0.2654 0.8051 0.5750 0.5750 0.6511 0.6511
0.1535 0.6981 0.6477 0.5867 0.5867 0.5394 0.5394 0.5290 0.4466 0.4466
0.1640 0.1640 0.4561 0.2524 0.2524 0.3101 0.3101 0.0239 0.0017 0.0619
0.0619 0.0810 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.13761981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.98330593
PAW double counting = 1452.99007795 -1422.99212718
entropy T*S EENTRO = -0.04581163
eigenvalues EBANDS = -432.06696977
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.38045826 eV
energy without entropy = -46.33464663 energy(sigma->0) = -46.36518772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4027015E-02 (-0.1434643E-01)
number of electron 49.9999985 magnetization 2.9045735
augmentation part 0.2526539 magnetization 0.8167825
Broyden mixing:
rms(total) = 0.45039E+00 rms(broyden)= 0.45026E+00
rms(prec ) = 0.58009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
1.4827 1.4827 0.6902 1.3922 1.2624 1.2624 0.6658 0.6658 0.8414 0.8414
0.2862 0.9167 0.9167 0.9636 0.9636 0.1911 0.5811 0.5811 0.3740 0.3740
0.8048 0.6619 0.6619 0.1086 0.1086 0.0170 0.0170 0.0038 0.0781 0.0781
0.1437 0.6940 0.5757 0.5757 0.6297 0.5860 0.5860 0.4204 0.4204 0.4390
0.4390 0.2800 0.4249 0.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.37062497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97365348
PAW double counting = 1446.33384251 -1416.33265744
entropy T*S EENTRO = -0.04981468
eigenvalues EBANDS = -431.82757042
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.38448528 eV
energy without entropy = -46.33467060 energy(sigma->0) = -46.36788039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1321129E-02 (-0.1428980E-01)
number of electron 49.9999985 magnetization 2.6816667
augmentation part 0.2475765 magnetization 0.6873860
Broyden mixing:
rms(total) = 0.41124E+00 rms(broyden)= 0.41107E+00
rms(prec ) = 0.51717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
1.2843 1.2843 1.0171 1.0171 1.1635 1.1635 0.3445 0.5961 0.5961 1.0694
1.0295 1.0295 0.6991 0.6991 0.1947 0.1947 0.8520 0.8520 0.3028 0.3028
0.7717 0.0227 0.0227 0.0018 0.5954 0.5954 0.0863 0.1782 0.1782 0.4307
0.4307 0.5084 0.5084 0.1935 0.6330 0.5709 0.5111 0.5111 0.2905 0.4208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.18278832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.91936994
PAW double counting = 1440.93078584 -1410.92830686
entropy T*S EENTRO = -0.04511956
eigenvalues EBANDS = -431.96843369
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.38580641 eV
energy without entropy = -46.34068685 energy(sigma->0) = -46.37076655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.6428607E-02 (-0.1719190E+00)
number of electron 49.9999985 magnetization 2.5980928
augmentation part 0.2471780 magnetization 0.1071281
Broyden mixing:
rms(total) = 0.50464E+00 rms(broyden)= 0.50442E+00
rms(prec ) = 0.69310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
1.4472 1.4472 0.9251 0.9251 1.2472 1.2472 0.3599 1.0159 1.0159 0.9541
0.9541 0.7905 0.7905 0.3762 0.3762 0.8484 0.8484 0.5737 0.5737 0.2076
0.2076 0.5990 0.5990 0.0193 0.0179 0.0031 0.4747 0.4747 0.0987 0.0987
0.1668 0.1668 0.3534 0.3534 0.7001 0.2943 0.6395 0.5072 0.5072 0.4317
0.5551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.94581389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.13769529
PAW double counting = 1428.59818014 -1398.59849413
entropy T*S EENTRO = -0.01076882
eigenvalues EBANDS = -431.46171984
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.39223501 eV
energy without entropy = -46.38146619 energy(sigma->0) = -46.38864541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.8094262E-01 (-0.4117654E-01)
number of electron 49.9999984 magnetization 2.5982917
augmentation part 0.2382636 magnetization -0.1475849
Broyden mixing:
rms(total) = 0.45403E+00 rms(broyden)= 0.45372E+00
rms(prec ) = 0.59848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5909
1.4493 1.4493 1.3046 1.3046 0.8843 0.8843 1.0607 1.0607 0.9248 0.9248
0.7962 0.7962 0.6768 0.6768 0.3390 0.2677 0.3053 0.3053 0.7940 0.7940
0.6343 0.6343 0.4344 0.4344 0.0158 0.0028 0.0149 0.1130 0.1130 0.0950
0.1892 0.1892 0.4220 0.4220 0.6953 0.6390 0.5469 0.5469 0.5474 0.4640
0.3324 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.65773562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.12688764
PAW double counting = 1423.67006321 -1393.61930325
entropy T*S EENTRO = -0.00568045
eigenvalues EBANDS = -431.71421018
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.31129239 eV
energy without entropy = -46.30561194 energy(sigma->0) = -46.30939891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1875617E-01 (-0.6520542E-02)
number of electron 49.9999983 magnetization 2.6132115
augmentation part 0.2390187 magnetization -0.1575057
Broyden mixing:
rms(total) = 0.44846E+00 rms(broyden)= 0.44843E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
1.4609 1.4609 1.3244 1.3244 0.8694 0.8694 0.3944 0.3944 1.0672 1.0672
0.6931 0.6931 0.2830 0.2830 0.7943 0.7943 0.9097 0.9097 0.5138 0.5138
0.8156 0.8156 0.6293 0.6293 0.0074 0.0040 0.0132 0.1089 0.1089 0.0875
0.1626 0.1626 0.4458 0.4458 0.3673 0.3673 0.6851 0.6499 0.5408 0.5408
0.5451 0.3063 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.60073087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.09429764
PAW double counting = 1423.45194676 -1393.40466722
entropy T*S EENTRO = -0.00415387
eigenvalues EBANDS = -431.71791490
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.29253622 eV
energy without entropy = -46.28838235 energy(sigma->0) = -46.29115160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1614901E+00 (-0.4052310E-02)
number of electron 49.9999984 magnetization 2.6513563
augmentation part 0.2363497 magnetization -0.2014765
Broyden mixing:
rms(total) = 0.45215E+00 rms(broyden)= 0.45214E+00
rms(prec ) = 0.59141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6130
1.3639 1.3639 1.4286 1.4286 0.5454 0.3937 0.6786 0.6786 0.9009 0.9009
0.3315 0.3315 1.0367 1.0367 1.1270 0.5672 0.5672 0.9799 0.7059 0.7059
0.8361 0.8361 0.8223 0.8223 0.5070 0.5070 0.0050 0.0050 0.0530 0.0530
0.0717 0.1609 0.1609 0.6818 0.6599 0.5405 0.5405 0.3655 0.3655 0.2142
0.3461 0.3461 0.5310 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.57962277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.06820445
PAW double counting = 1426.15759033 -1396.11141551
entropy T*S EENTRO = -0.00193805
eigenvalues EBANDS = -431.87553103
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.45402635 eV
energy without entropy = -46.45208830 energy(sigma->0) = -46.45338033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3365945E-01 (-0.6064414E-02)
number of electron 49.9999983 magnetization 2.9105535
augmentation part 0.2332821 magnetization -0.0554103
Broyden mixing:
rms(total) = 0.44569E+00 rms(broyden)= 0.44567E+00
rms(prec ) = 0.58263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5956
1.7986 1.2951 1.2951 1.4257 0.8722 0.8722 0.5315 0.5315 1.0945 1.0945
0.2725 0.2725 0.6393 0.6393 0.9611 0.6957 0.6957 0.0578 0.0578 0.5514
0.5514 0.7883 0.7883 0.7024 0.7024 0.0004 0.0770 0.0770 0.0981 0.1446
0.1446 0.3975 0.3975 0.6157 0.5437 0.5437 0.4345 0.4345 0.3295 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.49604772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.01120934
PAW double counting = 1427.55246236 -1397.53380627
entropy T*S EENTRO = -0.00375575
eigenvalues EBANDS = -431.83911509
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.42036689 eV
energy without entropy = -46.41661114 energy(sigma->0) = -46.41911498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1722801E+01 (-0.3716668E+02)
number of electron 49.9999976 magnetization 2.9112531
augmentation part 0.2424521 magnetization -0.5262716
Broyden mixing:
rms(total) = 0.54729E+00 rms(broyden)= 0.54660E+00
rms(prec ) = 0.74910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5860
1.8018 1.3240 1.3240 1.4441 0.9079 0.9079 1.1071 1.1071 0.5742 0.5742
0.2586 0.2303 0.2303 0.9572 0.7121 0.7121 0.7751 0.7506 0.7506 0.6944
0.6944 0.5939 0.5939 0.5084 0.5084 0.0575 0.4628 0.4628 0.4352 0.4352
0.4529 0.4529 0.0001 0.0172 0.0974 0.0974 0.0979 0.1544 0.1544 0.3020
0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.01138366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97659274
PAW double counting = 1430.99797440 -1401.03138444
entropy T*S EENTRO = -0.02061781
eigenvalues EBANDS = -430.49743354
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.69756607 eV
energy without entropy = -44.67694826 energy(sigma->0) = -44.69069347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1874919E+01 (-0.3237085E+00)
number of electron 49.9999983 magnetization 3.0875267
augmentation part 0.2370632 magnetization 0.2872983
Broyden mixing:
rms(total) = 0.40598E+00 rms(broyden)= 0.40572E+00
rms(prec ) = 0.52719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5995
1.7958 1.1407 1.1407 1.3380 1.3380 1.4271 0.6418 0.6418 1.0750 1.0750
0.2806 0.2806 0.6957 0.6957 0.9852 0.5163 0.5163 0.7891 0.7891 0.7869
0.7130 0.7130 0.6322 0.6322 0.0754 0.0239 0.0085 0.0010 0.0896 0.0896
0.0981 0.1386 0.1386 0.4595 0.4595 0.4064 0.4064 0.3602 0.3602 0.5179
0.4901 0.4136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.01880206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.94446590
PAW double counting = 1430.63570796 -1400.62234478
entropy T*S EENTRO = -0.00690899
eigenvalues EBANDS = -432.39328890
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.57248464 eV
energy without entropy = -46.56557565 energy(sigma->0) = -46.57018164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.4903796E-01 (-0.2261976E+00)
number of electron 49.9999984 magnetization 3.1427229
augmentation part 0.2398307 magnetization -0.2755259
Broyden mixing:
rms(total) = 0.48353E+00 rms(broyden)= 0.48304E+00
rms(prec ) = 0.65499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
1.7618 1.2622 1.2622 1.4699 1.2432 1.2432 1.0960 1.0960 0.7354 0.7354
0.6824 0.6824 0.2812 0.2812 0.9561 0.5316 0.5316 0.7827 0.7827 0.7880
0.7103 0.7103 0.6234 0.6234 0.0519 0.0519 0.0616 0.0616 0.0018 0.0018
0.1350 0.1350 0.1084 0.4893 0.4893 0.1860 0.5024 0.5024 0.4011 0.4011
0.3127 0.4152 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.98463994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.22256291
PAW double counting = 1436.50718926 -1406.29310577
entropy T*S EENTRO = -0.01990472
eigenvalues EBANDS = -432.94231058
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.62152260 eV
energy without entropy = -46.60161787 energy(sigma->0) = -46.61488769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.6925203E+00 (-0.1540394E+00)
number of electron 49.9999981 magnetization 3.1390787
augmentation part 0.2482703 magnetization -0.3157512
Broyden mixing:
rms(total) = 0.52900E+00 rms(broyden)= 0.52885E+00
rms(prec ) = 0.74579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
1.8454 1.4855 1.1372 1.1372 1.1695 1.1695 1.0834 1.0834 0.8375 0.8375
0.9751 0.6979 0.6979 0.2911 0.2911 0.8051 0.8051 0.7727 0.7233 0.7233
0.5336 0.5336 0.6360 0.6360 0.4540 0.4540 0.5211 0.5211 0.4354 0.4354
0.4089 0.4089 0.0722 0.2167 0.2167 0.1602 0.1602 0.1493 0.0867 0.0867
0.0162 0.0004 0.0196 0.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.01756407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.22335694
PAW double counting = 1438.39289201 -1408.42250293
entropy T*S EENTRO = -0.01922191
eigenvalues EBANDS = -431.97464857
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.92900230 eV
energy without entropy = -45.90978039 energy(sigma->0) = -45.92259499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.9084600E+00 (-0.1380396E+01)
number of electron 49.9999976 magnetization 3.4482605
augmentation part 0.2626399 magnetization -0.4487618
Broyden mixing:
rms(total) = 0.71267E+00 rms(broyden)= 0.71249E+00
rms(prec ) = 0.10212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5507
1.5223 1.5223 0.9637 0.9637 1.1196 1.1196 0.4309 0.9634 0.9634 0.8373
0.8373 0.9328 0.9328 0.5728 0.5728 0.6755 0.6755 0.5342 0.5342 0.4950
0.4950 0.5928 0.5518 0.4676 0.4676 0.4544 0.2449 0.2449 0.2499 0.2499
0.0758 0.0758 0.1646 0.1646 0.0953 0.0953 0.0231 0.0019 0.0720 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.06205170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.21341319
PAW double counting = 1438.54312133 -1409.06249558
entropy T*S EENTRO = -0.04806461
eigenvalues EBANDS = -430.49315121
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.02054234 eV
energy without entropy = -44.97247773 energy(sigma->0) = -45.00452080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1674353E+01 (-0.5752244E+00)
number of electron 49.9999983 magnetization 3.4382778
augmentation part 0.2328092 magnetization -0.8826929
Broyden mixing:
rms(total) = 0.64255E+00 rms(broyden)= 0.64201E+00
rms(prec ) = 0.89131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
1.5271 1.5271 1.2710 1.2710 0.9724 0.9724 0.4161 0.9503 0.9503 0.9196
0.9196 0.7454 0.7454 0.5849 0.5849 0.2206 0.6718 0.6718 0.6643 0.5009
0.5009 0.5179 0.5179 0.5398 0.4932 0.4932 0.4527 0.3248 0.3248 0.2336
0.2336 0.1744 0.1744 0.1065 0.1065 0.0618 0.0618 0.0015 0.0304 0.0556
0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.62082804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.39836632
PAW double counting = 1453.13618323 -1423.10714242
entropy T*S EENTRO = -0.03317410
eigenvalues EBANDS = -432.35698668
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.69489546 eV
energy without entropy = -46.66172136 energy(sigma->0) = -46.68383743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3678052E-01 (-0.1195965E+00)
number of electron 49.9999982 magnetization 3.4348339
augmentation part 0.2548774 magnetization -0.6004259
Broyden mixing:
rms(total) = 0.65467E+00 rms(broyden)= 0.65456E+00
rms(prec ) = 0.96131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5513
1.4430 1.4430 1.2613 1.2613 0.9743 0.9743 0.4655 1.0599 0.8931 0.8931
0.8187 0.8187 0.6214 0.6214 0.8513 0.2064 0.2940 0.2940 0.5355 0.5355
0.6642 0.6642 0.6605 0.5545 0.5545 0.5554 0.4709 0.4709 0.4535 0.2969
0.2969 0.3584 0.2474 0.1662 0.1662 0.0517 0.1231 0.0391 0.0391 0.0015
0.0086 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.35354919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.21819090
PAW double counting = 1452.78779665 -1422.69362620
entropy T*S EENTRO = -0.02019494
eigenvalues EBANDS = -432.48541841
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.65811494 eV
energy without entropy = -46.63792000 energy(sigma->0) = -46.65138330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1981541E+01 (-0.4350139E+00)
number of electron 49.9999989 magnetization 3.4489070
augmentation part 0.2542197 magnetization -0.7050771
Broyden mixing:
rms(total) = 0.80661E+00 rms(broyden)= 0.80637E+00
rms(prec ) = 0.10771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
1.0735 1.0735 1.3968 1.3968 1.2362 1.2362 1.0437 0.4467 0.9404 0.9404
0.8373 0.8373 0.8563 0.5697 0.5697 0.5815 0.5815 0.2117 0.6632 0.6632
0.6589 0.5455 0.5455 0.5315 0.4911 0.4911 0.2552 0.2552 0.4523 0.3450
0.2727 0.2727 0.1115 0.1115 0.2506 0.2506 0.1537 0.1537 0.0411 0.0411
0.0434 0.0015 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.21752872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.28806012
PAW double counting = 1451.72617840 -1421.69806441
entropy T*S EENTRO = -0.01880543
eigenvalues EBANDS = -434.60818176
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.63965557 eV
energy without entropy = -48.62085013 energy(sigma->0) = -48.63338709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.2127556E+01 (-0.6413593E+00)
number of electron 49.9999982 magnetization 3.4425398
augmentation part 0.2561592 magnetization -0.6527647
Broyden mixing:
rms(total) = 0.67386E+00 rms(broyden)= 0.67369E+00
rms(prec ) = 0.98322E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5532
1.1082 1.1082 1.4068 1.4068 1.2057 1.2057 0.4843 1.0600 0.8825 0.8825
0.9318 0.9318 0.6552 0.6552 0.9054 0.2752 0.6578 0.6578 0.5568 0.5568
0.6673 0.6673 0.6560 0.3068 0.3068 0.5021 0.3927 0.3927 0.4533 0.4218
0.4218 0.2690 0.2690 0.2652 0.1672 0.1672 0.1083 0.1083 0.0756 0.0973
0.0241 0.0241 0.0015 0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.17572695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26110454
PAW double counting = 1458.56410678 -1428.49179438
entropy T*S EENTRO = -0.02068939
eigenvalues EBANDS = -432.53778651
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.51209967 eV
energy without entropy = -46.49141028 energy(sigma->0) = -46.50520321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2684204E+00 (-0.2777562E-01)
number of electron 49.9999983 magnetization 3.1631975
augmentation part 0.2540401 magnetization -0.9608747
Broyden mixing:
rms(total) = 0.68011E+00 rms(broyden)= 0.68010E+00
rms(prec ) = 0.98305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5268
1.1203 1.1203 1.2357 1.2357 0.9594 0.9594 1.0124 1.0124 1.0208 1.0208
0.9032 0.9032 0.3025 0.3025 0.4994 0.4994 0.6515 0.6515 0.6161 0.6161
0.2153 0.2153 0.2176 0.2176 0.4755 0.4755 0.3958 0.3958 0.3257 0.3257
0.0678 0.1211 0.1211 0.0058 0.0049 0.2304 0.0252 0.0973 0.0973 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.10144665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26132415
PAW double counting = 1462.01007499 -1431.94124576
entropy T*S EENTRO = -0.02123920
eigenvalues EBANDS = -432.87667389
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.78052012 eV
energy without entropy = -46.75928092 energy(sigma->0) = -46.77344039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.7514634E+00 (-0.3305456E+00)
number of electron 49.9999980 magnetization 3.1633851
augmentation part 0.2949466 magnetization -0.2935219
Broyden mixing:
rms(total) = 0.62886E+00 rms(broyden)= 0.62764E+00
rms(prec ) = 0.92330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
1.1273 1.1273 1.2513 1.2513 1.2063 1.2063 0.9197 0.9197 0.9058 0.9058
0.2948 0.2948 0.8291 0.8291 0.4988 0.4988 0.6505 0.6505 0.5860 0.5860
0.5860 0.2213 0.2213 0.3762 0.3762 0.0715 0.0897 0.0897 0.0013 0.0117
0.1837 0.1837 0.0974 0.0974 0.2833 0.2833 0.2330 0.3718 0.3718 0.4674
0.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.71501632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.77492745
PAW double counting = 1444.55323692 -1414.64101182
entropy T*S EENTRO = -0.05460717
eigenvalues EBANDS = -431.83527200
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.02905670 eV
energy without entropy = -45.97444953 energy(sigma->0) = -46.01085431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.8679441E+00 (-0.1226499E+00)
number of electron 49.9999984 magnetization 3.1740471
augmentation part 0.2896211 magnetization -0.4876080
Broyden mixing:
rms(total) = 0.60152E+00 rms(broyden)= 0.60144E+00
rms(prec ) = 0.87519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
1.1716 1.1716 1.2237 1.2237 1.1872 1.1872 0.9031 0.9031 0.9035 0.9035
0.8339 0.8339 0.6212 0.6212 0.3185 0.3185 0.6498 0.6498 0.6182 0.6182
0.5302 0.4041 0.4041 0.4785 0.4425 0.3687 0.3687 0.3234 0.3234 0.2252
0.2252 0.0744 0.1395 0.1395 0.1588 0.1588 0.0023 0.0109 0.0703 0.0703
0.0817 0.2230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.56880550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.78682553
PAW double counting = 1444.86542377 -1414.80399364
entropy T*S EENTRO = -0.06673087
eigenvalues EBANDS = -432.99840632
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.89700078 eV
energy without entropy = -46.83026991 energy(sigma->0) = -46.87475716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1228929E+00 (-0.8130632E-02)
number of electron 49.9999983 magnetization 3.1983740
augmentation part 0.2880028 magnetization -0.5152304
Broyden mixing:
rms(total) = 0.61485E+00 rms(broyden)= 0.61484E+00
rms(prec ) = 0.89534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
1.3905 1.3905 1.1530 1.1530 1.2026 1.2026 0.8960 0.8960 0.9388 0.9388
0.8769 0.8769 0.7440 0.7440 0.3001 0.3001 0.6498 0.6498 0.6126 0.6126
0.2116 0.2116 0.4642 0.4642 0.2932 0.2932 0.3328 0.3328 0.4797 0.4473
0.4473 0.3968 0.3551 0.3551 0.2235 0.1271 0.1271 0.0680 0.0973 0.0505
0.0123 0.0123 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.61978461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81699833
PAW double counting = 1447.64747042 -1417.60531847
entropy T*S EENTRO = -0.06715560
eigenvalues EBANDS = -432.83500417
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.77410786 eV
energy without entropy = -46.70695226 energy(sigma->0) = -46.75172266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.7313572E-01 (-0.3273741E-01)
number of electron 49.9999985 magnetization 3.2054172
augmentation part 0.2925954 magnetization -0.5689256
Broyden mixing:
rms(total) = 0.65439E+00 rms(broyden)= 0.65431E+00
rms(prec ) = 0.95454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5548
1.2940 1.2940 1.4394 1.4394 0.8820 0.8820 1.1147 1.1147 0.8890 0.8890
0.9345 0.9345 0.2729 0.2729 0.8655 0.8655 0.4865 0.4865 0.6713 0.6713
0.2316 0.2316 0.5254 0.5254 0.5630 0.5630 0.5486 0.2789 0.2789 0.3390
0.3390 0.4812 0.4396 0.4043 0.0672 0.1166 0.1166 0.0010 0.0120 0.0751
0.0751 0.1029 0.2239 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.49371517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.90762925
PAW double counting = 1446.59690065 -1416.49638588
entropy T*S EENTRO = -0.06058989
eigenvalues EBANDS = -433.18976879
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.84724358 eV
energy without entropy = -46.78665369 energy(sigma->0) = -46.82704695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1259911E+00 (-0.8137557E-02)
number of electron 49.9999984 magnetization 3.3777021
augmentation part 0.2961787 magnetization -0.4406137
Broyden mixing:
rms(total) = 0.68725E+00 rms(broyden)= 0.68721E+00
rms(prec ) = 0.10055E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
1.4785 1.4785 1.1511 1.1511 1.1483 1.1483 0.8611 0.8611 0.2274 0.9821
0.2906 0.2906 0.8931 0.8931 0.0383 0.0132 0.0249 0.0249 0.1352 0.1352
0.2354 0.2354 0.0999 0.7575 0.3319 0.3319 0.5924 0.5924 0.4200 0.4200
0.6293 0.6293 0.6611 0.5753 0.5753 0.3979 0.3979 0.4690 0.4690 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.53300249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.95546249
PAW double counting = 1445.47502502 -1415.38303267
entropy T*S EENTRO = -0.05659898
eigenvalues EBANDS = -433.06779208
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.72125246 eV
energy without entropy = -46.66465348 energy(sigma->0) = -46.70238613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1873092E+00 (-0.2625993E+00)
number of electron 49.9999984 magnetization 3.5563081
augmentation part 0.2952968 magnetization 0.6103674
Broyden mixing:
rms(total) = 0.45259E+00 rms(broyden)= 0.45138E+00
rms(prec ) = 0.60400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
1.4904 1.4904 1.1768 1.1768 1.1108 1.1108 0.8961 0.8961 0.2464 0.9369
0.9369 0.8751 0.8751 0.2613 0.2613 0.3367 0.3367 0.6212 0.6212 0.0407
0.0295 0.0295 0.0010 0.0582 0.2017 0.2017 0.2471 0.2471 0.4759 0.4759
0.6925 0.6453 0.6453 0.5788 0.5788 0.4143 0.4143 0.4365 0.4365 0.3935
0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.46173409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.89724124
PAW double counting = 1451.50667220 -1421.49238323
entropy T*S EENTRO = -0.04754426
eigenvalues EBANDS = -433.19949972
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.90856163 eV
energy without entropy = -46.86101737 energy(sigma->0) = -46.89271354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1694325E+00 (-0.5448135E-01)
number of electron 49.9999985 magnetization 3.5935473
augmentation part 0.3139811 magnetization 0.6708069
Broyden mixing:
rms(total) = 0.56227E+00 rms(broyden)= 0.56207E+00
rms(prec ) = 0.79876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
1.4500 1.4500 1.1939 1.1939 0.9391 0.9391 0.3230 1.0369 1.0369 1.0939
0.2394 0.2394 0.8632 0.8632 0.8380 0.8380 0.8166 0.5901 0.5901 0.3817
0.3817 0.0266 0.0236 0.0236 0.0021 0.0430 0.1982 0.1982 0.1874 0.1874
0.4139 0.4139 0.5964 0.5964 0.6640 0.4206 0.4206 0.3735 0.4109 0.5618
0.5618 0.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.80913745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.96937224
PAW double counting = 1447.80244668 -1417.79192966
entropy T*S EENTRO = -0.05154437
eigenvalues EBANDS = -433.08588784
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.07799416 eV
energy without entropy = -47.02644979 energy(sigma->0) = -47.06081270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1545353E-01 (-0.6574615E-02)
number of electron 49.9999985 magnetization 3.6176511
augmentation part 0.3118736 magnetization 0.6268823
Broyden mixing:
rms(total) = 0.58553E+00 rms(broyden)= 0.58548E+00
rms(prec ) = 0.83308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.3216 1.3216 1.4543 1.4543 1.0725 1.0725 0.2822 0.7031 0.7031 0.9758
0.9758 0.8010 0.8010 0.8968 0.8968 0.8170 0.8170 0.2746 0.2746 0.1653
0.1653 0.0588 0.0588 0.0017 0.0581 0.0581 0.1997 0.1997 0.5325 0.5325
0.1919 0.1919 0.7009 0.6643 0.5892 0.5892 0.4327 0.4327 0.3659 0.5206
0.5206 0.4429 0.4488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.90435993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.02060785
PAW double counting = 1443.86595775 -1413.85353343
entropy T*S EENTRO = -0.05932308
eigenvalues EBANDS = -433.02057603
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.06254062 eV
energy without entropy = -47.00321754 energy(sigma->0) = -47.04276626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1295802E+04 (-0.1258745E+04)
number of electron 49.9999783 magnetization 3.6194898
augmentation part 0.0238703 magnetization 1.9226151
Broyden mixing:
rms(total) = 0.84249E+01 rms(broyden)= 0.82172E+01
rms(prec ) = 0.10559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
1.3184 1.3184 1.4303 1.4303 1.0687 1.0687 0.2807 0.9926 0.9926 0.6990
0.6990 0.8166 0.8166 0.8978 0.8978 0.2806 0.2806 0.1650 0.1650 0.0453
0.0453 0.0762 0.0762 0.0017 0.0007 0.1981 0.1981 0.5291 0.5291 0.7910
0.7910 0.1826 0.1826 0.5969 0.5969 0.6648 0.6424 0.4282 0.4282 0.5314
0.5314 0.3875 0.3875 0.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.74528752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.05294780
PAW double counting = 1443.32530892 -1413.09406602
entropy T*S EENTRO = -0.02992941
eigenvalues EBANDS = -1729.26189126
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.86423124 eV
energy without entropy = -1342.83430183 energy(sigma->0) = -1342.85425477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1305785E+04 (-0.7162881E+03)
number of electron 49.9999983 magnetization 3.5875202
augmentation part 0.4069373 magnetization 1.6218091
Broyden mixing:
rms(total) = 0.16711E+01 rms(broyden)= 0.76635E+00
rms(prec ) = 0.94519E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
1.2155 1.2155 1.3195 1.3195 1.0235 1.0235 1.0200 0.8120 0.8120 0.8684
0.8233 0.8233 0.6482 0.6482 0.7899 0.6706 0.6706 0.6013 0.6013 0.2109
0.3099 0.3099 0.5667 0.4623 0.4623 0.4213 0.3194 0.3194 0.3041 0.1320
0.1320 0.0825 0.1938 0.1938 0.0399 0.0399 0.0621 0.0109 0.0082 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.89255290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09577302
PAW double counting = 1441.70337582 -1411.68358435
entropy T*S EENTRO = -0.01500588
eigenvalues EBANDS = -427.17559503
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.07890308 eV
energy without entropy = -37.06389720 energy(sigma->0) = -37.07390112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8022506E+01 (-0.3317826E+01)
number of electron 49.9999983 magnetization 3.5927959
augmentation part 0.3316323 magnetization 1.1943691
Broyden mixing:
rms(total) = 0.61954E+00 rms(broyden)= 0.54363E+00
rms(prec ) = 0.71395E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
1.2138 1.2138 1.2466 1.2466 1.1875 1.0104 1.0104 0.8586 0.8586 0.8891
0.6371 0.6371 0.7920 0.7660 0.7660 0.1722 0.2970 0.2970 0.5172 0.5172
0.1375 0.1375 0.0754 0.0754 0.0361 0.0361 0.0048 0.0048 0.6747 0.5980
0.5980 0.5207 0.5207 0.3672 0.3672 0.1205 0.2046 0.2046 0.4605 0.3720
0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.67494933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53414223
PAW double counting = 1453.66616786 -1423.64110606
entropy T*S EENTRO = -0.03494846
eigenvalues EBANDS = -431.83940136
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.10140887 eV
energy without entropy = -45.06646041 energy(sigma->0) = -45.08975939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1595495E+01 (-0.7285321E+00)
number of electron 49.9999984 magnetization 3.5638994
augmentation part 0.3099209 magnetization 0.6160422
Broyden mixing:
rms(total) = 0.53428E+00 rms(broyden)= 0.53061E+00
rms(prec ) = 0.72613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.5027 1.2571 1.2571 1.1745 1.1745 1.1094 1.1094 0.9028 0.9028 0.7424
0.7424 0.9052 0.6539 0.6539 0.7885 0.7584 0.7584 0.6748 0.6174 0.6174
0.2797 0.2797 0.1589 0.5552 0.5552 0.4839 0.4839 0.4151 0.3178 0.3178
0.1433 0.1433 0.0756 0.0756 0.0375 0.0375 0.0052 0.0052 0.2685 0.2001
0.2001 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.82641299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.08464340
PAW double counting = 1462.74856899 -1432.73173069
entropy T*S EENTRO = -0.05972420
eigenvalues EBANDS = -432.80093428
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.69690352 eV
energy without entropy = -46.63717932 energy(sigma->0) = -46.67699546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2374875E+00 (-0.1115921E+00)
number of electron 49.9999985 magnetization 3.4822224
augmentation part 0.3127111 magnetization 0.6139447
Broyden mixing:
rms(total) = 0.51433E+00 rms(broyden)= 0.51415E+00
rms(prec ) = 0.70856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
1.5372 1.5372 1.6417 1.0481 1.0481 1.1527 1.1527 0.8186 0.8186 0.9230
0.9230 0.6300 0.6300 0.9023 0.7575 0.7575 0.7687 0.1625 0.2818 0.2818
0.6500 0.6500 0.6646 0.5760 0.5760 0.5491 0.4971 0.4971 0.4184 0.3077
0.3077 0.1429 0.1429 0.2700 0.2034 0.2034 0.0787 0.0787 0.0299 0.0299
0.0055 0.0055 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -918.84402840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.99142094
PAW double counting = 1462.95517817 -1432.93988442
entropy T*S EENTRO = -0.05282495
eigenvalues EBANDS = -432.93293859
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.93439102 eV
energy without entropy = -46.88156607 energy(sigma->0) = -46.91678271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6643541E-02 (-0.1473323E-01)
number of electron 49.9999984 magnetization 3.4268229
augmentation part 0.3045250 magnetization 0.5852979
Broyden mixing:
rms(total) = 0.48434E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.66709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
1.7674 1.7674 1.7256 1.1016 1.1016 1.1409 1.1409 0.8331 0.8331 0.9196
0.9196 0.6298 0.6298 0.1730 0.8528 0.8528 0.2747 0.2747 0.7640 0.7640
0.7074 0.7074 0.1576 0.1576 0.6619 0.5868 0.5868 0.5015 0.5015 0.5431
0.5431 0.3136 0.3136 0.4223 0.0771 0.0771 0.0213 0.0018 0.0018 0.2749
0.1857 0.1857 0.0955 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.12867604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.91713896
PAW double counting = 1464.62205980 -1434.60878544
entropy T*S EENTRO = -0.04713197
eigenvalues EBANDS = -432.58432612
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.94103457 eV
energy without entropy = -46.89390260 energy(sigma->0) = -46.92532391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2349892E-02 (-0.1673102E-01)
number of electron 49.9999985 magnetization 3.2892062
augmentation part 0.2891458 magnetization 0.3190656
Broyden mixing:
rms(total) = 0.45880E+00 rms(broyden)= 0.45871E+00
rms(prec ) = 0.62588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.7720 1.6248 1.6248 1.2741 1.1884 1.1884 0.8129 0.8129 0.8372 0.8372
0.8831 0.7123 0.7123 0.6210 0.6210 0.7370 0.7370 0.7260 0.6269 0.6269
0.2835 0.2835 0.5920 0.5178 0.5178 0.1115 0.4453 0.3702 0.2515 0.2515
0.0981 0.0981 0.2194 0.2194 0.0236 0.0040 0.0040 0.1070 0.1070 0.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.46074631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88757720
PAW double counting = 1470.74859517 -1440.74515771
entropy T*S EENTRO = -0.03989560
eigenvalues EBANDS = -432.21774367
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.93868467 eV
energy without entropy = -46.89878907 energy(sigma->0) = -46.92538614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2916398E+00 (-0.1186611E+00)
number of electron 49.9999984 magnetization 3.3018485
augmentation part 0.2759410 magnetization 0.3376241
Broyden mixing:
rms(total) = 0.43315E+00 rms(broyden)= 0.43293E+00
rms(prec ) = 0.58677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5921
1.6013 1.6013 1.5790 1.2889 1.1950 1.1950 0.8536 0.8536 0.9802 0.9802
0.7932 0.7932 0.8282 0.8282 0.5982 0.5982 0.7176 0.7176 0.6042 0.6042
0.6024 0.6024 0.2900 0.2900 0.4998 0.4998 0.3917 0.3917 0.2663 0.2663
0.0994 0.2117 0.1794 0.1794 0.0630 0.0630 0.0398 0.0103 0.0021 0.0707
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.88760937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.80540622
PAW double counting = 1491.06443388 -1461.05665137
entropy T*S EENTRO = -0.01122362
eigenvalues EBANDS = -431.45008687
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.64704488 eV
energy without entropy = -46.63582126 energy(sigma->0) = -46.64330368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1323239E+00 (-0.3235056E-01)
number of electron 49.9999984 magnetization 3.3076751
augmentation part 0.2789049 magnetization 0.4296839
Broyden mixing:
rms(total) = 0.42264E+00 rms(broyden)= 0.42258E+00
rms(prec ) = 0.56718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
1.7131 1.7131 1.6508 1.2797 1.0692 1.0692 1.1596 1.1596 0.8563 0.8563
0.6981 0.6981 0.7976 0.7976 0.8348 0.8348 0.1345 0.2810 0.2810 0.7413
0.6633 0.6633 0.4651 0.4651 0.5997 0.5788 0.5788 0.3091 0.3091 0.0589
0.0589 0.0176 0.0008 0.0251 0.0401 0.0652 0.5070 0.1822 0.2087 0.2087
0.3642 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.96244030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.82955813
PAW double counting = 1498.95895989 -1468.92662410
entropy T*S EENTRO = -0.00720173
eigenvalues EBANDS = -431.29565909
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.51472097 eV
energy without entropy = -46.50751924 energy(sigma->0) = -46.51232039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1240000E-01 (-0.1878670E-02)
number of electron 49.9999984 magnetization 3.2961270
augmentation part 0.2748040 magnetization 0.4128431
Broyden mixing:
rms(total) = 0.41085E+00 rms(broyden)= 0.41084E+00
rms(prec ) = 0.54228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
1.8424 1.8424 1.6272 1.0991 1.0991 1.2798 0.8329 0.8329 1.1669 1.1669
0.8667 0.8667 0.8052 0.8052 0.1259 0.5846 0.5846 0.2879 0.2879 0.0522
0.0522 0.0212 0.0040 0.0040 0.1976 0.1976 0.0809 0.0809 0.8504 0.1862
0.1886 0.2780 0.7704 0.3490 0.6676 0.6676 0.6829 0.6068 0.6068 0.5673
0.5673 0.4316 0.4828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.11656184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.83382507
PAW double counting = 1500.81394574 -1470.78202950
entropy T*S EENTRO = -0.00711548
eigenvalues EBANDS = -431.13307120
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.50232097 eV
energy without entropy = -46.49520549 energy(sigma->0) = -46.49994914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2380966E-02 (-0.6332555E-03)
number of electron 49.9999984 magnetization 3.2496183
augmentation part 0.2732925 magnetization 0.3537377
Broyden mixing:
rms(total) = 0.41123E+00 rms(broyden)= 0.41122E+00
rms(prec ) = 0.54488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
1.8628 1.8628 1.6580 1.2615 1.2615 0.8138 0.8138 1.2625 1.1662 1.1662
0.9124 0.9124 0.8110 0.8110 0.2991 0.2991 0.1308 0.8459 0.5745 0.5745
0.0894 0.0894 0.0218 0.0218 0.0010 0.0302 0.0636 0.2362 0.2362 0.7675
0.6853 0.6853 0.1803 0.2199 0.2733 0.3762 0.3762 0.3801 0.4733 0.6442
0.6442 0.6395 0.5906 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.15107777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.82027815
PAW double counting = 1502.74884338 -1472.71795621
entropy T*S EENTRO = -0.00586261
eigenvalues EBANDS = -431.08761311
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.50470193 eV
energy without entropy = -46.49883932 energy(sigma->0) = -46.50274773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8154845E-02 (-0.6913465E-02)
number of electron 49.9999984 magnetization 3.3589933
augmentation part 0.2701682 magnetization 0.4940255
Broyden mixing:
rms(total) = 0.40233E+00 rms(broyden)= 0.40227E+00
rms(prec ) = 0.52862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
1.6787 1.4081 1.4081 1.1553 1.1553 1.2333 1.0395 1.0395 0.7991 0.7991
0.6661 0.6661 0.9449 0.9449 0.8148 0.8148 0.2854 0.2854 0.1291 0.5890
0.5890 0.0190 0.0277 0.0277 0.0000 0.1135 0.1135 0.7651 0.6969 0.6969
0.1312 0.1312 0.2937 0.2937 0.6050 0.6050 0.5123 0.4332 0.4332 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.38068434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.78860559
PAW double counting = 1513.70231907 -1483.66986138
entropy T*S EENTRO = -0.00507383
eigenvalues EBANDS = -430.83684814
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.51285678 eV
energy without entropy = -46.50778295 energy(sigma->0) = -46.51116550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.4209713E+00 (-0.4083798E+00)
number of electron 49.9999986 magnetization 3.0923906
augmentation part 0.2807501 magnetization 0.4188682
Broyden mixing:
rms(total) = 0.40351E+00 rms(broyden)= 0.40275E+00
rms(prec ) = 0.50254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
1.6009 1.6009 1.5382 1.2348 1.2348 1.3051 1.0296 1.0296 0.7840 0.7840
0.6600 0.6600 0.1681 0.9821 0.9054 0.9054 0.8112 0.8112 0.2785 0.2785
0.5865 0.5865 0.0512 0.0512 0.0196 0.0024 0.0024 0.0569 0.1837 0.1837
0.3443 0.3443 0.7346 0.6934 0.6934 0.2753 0.3681 0.4363 0.6118 0.5223
0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -919.78888561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.91367489
PAW double counting = 1478.49816854 -1448.49013988
entropy T*S EENTRO = -0.03067734
eigenvalues EBANDS = -431.92465488
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.93382804 eV
energy without entropy = -46.90315070 energy(sigma->0) = -46.92360226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1521947E+00 (-0.5930247E-01)
number of electron 49.9999987 magnetization 2.9697602
augmentation part 0.2718517 magnetization 0.1709406
Broyden mixing:
rms(total) = 0.35258E+00 rms(broyden)= 0.35213E+00
rms(prec ) = 0.45931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.4418 1.4418 1.5397 1.5397 1.6200 1.2710 1.0547 1.0547 0.9448 0.9448
0.6725 0.6725 0.9735 0.9735 0.1659 0.2877 0.2877 0.8125 0.8125 0.0196
0.0572 0.0572 0.0025 0.0025 0.0458 0.1855 0.1855 0.2853 0.2853 0.5396
0.5396 0.6283 0.6283 0.7773 0.6924 0.6924 0.6540 0.3341 0.3645 0.4369
0.5088 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.05755110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.81488695
PAW double counting = 1505.75189184 -1475.74892050
entropy T*S EENTRO = -0.03750806
eigenvalues EBANDS = -431.69750808
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.08602270 eV
energy without entropy = -47.04851465 energy(sigma->0) = -47.07352002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1586182E-01 (-0.1751474E-01)
number of electron 49.9999987 magnetization 2.8115483
augmentation part 0.2566876 magnetization 0.0028411
Broyden mixing:
rms(total) = 0.30928E+00 rms(broyden)= 0.30909E+00
rms(prec ) = 0.39297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
1.5402 1.5402 1.8125 1.5392 1.5392 1.3100 1.1114 1.1114 0.9701 0.9701
0.6736 0.6736 0.1573 1.0223 0.3096 0.3096 0.5865 0.5865 0.8714 0.8714
0.8034 0.8034 0.6480 0.6480 0.0565 0.0565 0.0208 0.0082 0.0003 0.0559
0.1962 0.1962 0.3173 0.3173 0.3037 0.3596 0.6852 0.6852 0.7094 0.4483
0.5032 0.5947 0.5947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -920.47672263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88082176
PAW double counting = 1523.08506530 -1493.08325547
entropy T*S EENTRO = -0.02572274
eigenvalues EBANDS = -431.37075698
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.10188453 eV
energy without entropy = -47.07616179 energy(sigma->0) = -47.09331028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.8915928E-02 (-0.2293515E-01)
number of electron 49.9999987 magnetization 2.6453752
augmentation part 0.2491912 magnetization 0.0207833
Broyden mixing:
rms(total) = 0.24442E+00 rms(broyden)= 0.24408E+00
rms(prec ) = 0.29760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
1.9333 1.9333 1.7875 1.5559 1.5559 1.1235 1.1235 1.3106 0.9862 0.9862
1.0638 0.1565 0.8668 0.8668 0.6071 0.6071 0.3046 0.3046 0.0562 0.0562
0.0225 0.0126 0.0006 0.0550 0.5256 0.5256 0.1868 0.1868 0.2758 0.2758
0.8042 0.8042 0.8232 0.8232 0.6262 0.6262 0.3782 0.6751 0.6751 0.4337
0.6367 0.6367 0.5767 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.01768055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97761095
PAW double counting = 1563.92751681 -1533.93355398
entropy T*S EENTRO = -0.02733897
eigenvalues EBANDS = -430.92604097
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.11080046 eV
energy without entropy = -47.08346149 energy(sigma->0) = -47.10168747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9222901E-01 (-0.2255288E-01)
number of electron 49.9999988 magnetization 2.6800225
augmentation part 0.2532843 magnetization 0.0829723
Broyden mixing:
rms(total) = 0.26854E+00 rms(broyden)= 0.26826E+00
rms(prec ) = 0.34365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
1.6707 1.5792 1.5792 1.4215 1.4215 1.1883 1.1883 1.1537 0.9122 0.9122
0.9642 0.9642 0.9499 0.6767 0.6767 0.2725 0.2725 0.0550 0.0550 0.0192
0.0010 0.0090 0.0600 0.1117 0.1117 0.2874 0.2874 0.1951 0.3559 0.5827
0.5827 0.4661 0.4661 0.7265 0.7265 0.7369 0.7369 0.6371 0.6371 0.6010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.39073126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97177818
PAW double counting = 1615.84556509 -1585.85979796
entropy T*S EENTRO = -0.01334660
eigenvalues EBANDS = -430.64518317
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.20302947 eV
energy without entropy = -47.18968287 energy(sigma->0) = -47.19858060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1053252E+00 (-0.8766932E-02)
number of electron 49.9999988 magnetization 2.6587431
augmentation part 0.2520036 magnetization -0.0000340
Broyden mixing:
rms(total) = 0.28198E+00 rms(broyden)= 0.28190E+00
rms(prec ) = 0.35515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6765
1.8344 1.8344 1.7270 1.3212 1.3212 1.3542 1.1230 1.1230 0.8563 0.8563
0.9686 0.9489 0.9489 0.8884 0.8884 0.6572 0.6572 0.2897 0.2897 0.0864
0.0864 0.0144 0.0016 0.0149 0.0451 0.1165 0.1165 0.1851 0.3088 0.3088
0.3627 0.7259 0.7259 0.7504 0.5320 0.5320 0.5161 0.5161 0.6431 0.6431
0.6155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.20905244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.97404915
PAW double counting = 1631.29175611 -1601.32191261
entropy T*S EENTRO = -0.01092413
eigenvalues EBANDS = -430.92095699
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.30835467 eV
energy without entropy = -47.29743053 energy(sigma->0) = -47.30471329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1296130E-01 (-0.1054815E-01)
number of electron 49.9999988 magnetization 2.6748350
augmentation part 0.2465562 magnetization -0.0570204
Broyden mixing:
rms(total) = 0.29469E+00 rms(broyden)= 0.29461E+00
rms(prec ) = 0.36199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
1.6859 1.6859 1.7886 1.3032 1.3032 1.3463 1.2071 1.2071 0.8484 0.8484
1.0026 1.0026 0.9966 0.9966 0.6684 0.6684 0.8724 0.2896 0.2896 0.0910
0.0910 0.0146 0.0014 0.0147 0.0443 0.1187 0.1187 0.3364 0.3364 0.2017
0.2744 0.7500 0.7500 0.7467 0.6748 0.6748 0.4193 0.5357 0.5357 0.5728
0.5906 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.21742819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.03466080
PAW double counting = 1657.88666365 -1627.95339640
entropy T*S EENTRO = -0.00638986
eigenvalues EBANDS = -430.95411220
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.32131597 eV
energy without entropy = -47.31492610 energy(sigma->0) = -47.31918601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9218096E-01 (-0.3803994E-02)
number of electron 49.9999988 magnetization 2.6743525
augmentation part 0.2457004 magnetization -0.0181035
Broyden mixing:
rms(total) = 0.31238E+00 rms(broyden)= 0.31234E+00
rms(prec ) = 0.38027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
1.6938 1.6938 1.7780 1.2699 1.2699 1.3390 1.2328 1.2328 0.8085 0.8085
1.0113 1.0113 0.9954 0.9954 0.6586 0.6586 0.0991 0.2925 0.2925 0.1114
0.1114 0.0146 0.0011 0.0157 0.0747 0.0823 0.2247 0.2247 0.1831 0.2269
0.8651 0.4060 0.5776 0.5776 0.7506 0.7506 0.6945 0.6945 0.7324 0.5457
0.5457 0.6198 0.5978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.13457040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.06249113
PAW double counting = 1662.68409419 -1632.75741653
entropy T*S EENTRO = -0.01137426
eigenvalues EBANDS = -431.14540729
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.41349692 eV
energy without entropy = -47.40212267 energy(sigma->0) = -47.40970550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1506848E-02 (-0.2561737E-03)
number of electron 49.9999988 magnetization 2.6732749
augmentation part 0.2456518 magnetization -0.0182499
Broyden mixing:
rms(total) = 0.31261E+00 rms(broyden)= 0.31261E+00
rms(prec ) = 0.38078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6800
1.6511 1.6511 1.6678 1.2400 1.2400 1.3969 1.3969 0.5195 1.4312 0.8323
0.8323 0.9997 0.9997 0.9980 0.9980 0.5432 0.5432 0.2835 0.2835 0.1010
0.1010 0.0143 0.0003 0.0185 0.0484 0.1031 0.1358 0.2472 0.2472 0.8582
0.6622 0.6622 0.7323 0.7323 0.7369 0.7369 0.7427 0.3393 0.4239 0.4239
0.5659 0.5659 0.6240 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.13289350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.06474047
PAW double counting = 1661.69971486 -1631.77145186
entropy T*S EENTRO = -0.01148197
eigenvalues EBANDS = -431.14930431
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.41199008 eV
energy without entropy = -47.40050811 energy(sigma->0) = -47.40816275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2659364E-01 (-0.2093839E-03)
number of electron 49.9999988 magnetization 2.6334192
augmentation part 0.2459499 magnetization -0.0544613
Broyden mixing:
rms(total) = 0.30726E+00 rms(broyden)= 0.30726E+00
rms(prec ) = 0.37390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
1.5672 1.5672 1.5873 1.5873 0.6392 1.1576 1.1576 0.9014 0.9014 1.0020
1.0020 0.8579 0.8579 0.9545 0.8757 0.8757 0.8064 0.6300 0.6300 0.2359
0.2359 0.0769 0.0769 0.0071 0.0093 0.0093 0.0115 0.1051 0.1051 0.6856
0.6856 0.6198 0.6198 0.3364 0.3364 0.5360 0.4504 0.4504 0.4256 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.13295423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.06636926
PAW double counting = 1661.67848381 -1631.74997958
entropy T*S EENTRO = -0.01172942
eigenvalues EBANDS = -431.12427251
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.38539644 eV
energy without entropy = -47.37366702 energy(sigma->0) = -47.38148663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.6116941E-01 (-0.3518818E-02)
number of electron 49.9999989 magnetization 2.6333426
augmentation part 0.2419492 magnetization -0.0032493
Broyden mixing:
rms(total) = 0.34291E+00 rms(broyden)= 0.34288E+00
rms(prec ) = 0.42015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6491
1.5490 1.5490 0.6784 1.5804 1.5804 1.1630 1.1630 0.9123 0.9123 1.0523
1.0523 0.8350 0.8350 0.9620 0.8897 0.8897 0.4866 0.4866 0.2282 0.2282
0.0725 0.0725 0.0142 0.0034 0.0034 0.0726 0.0726 0.1984 0.1984 0.3143
0.6576 0.6576 0.7592 0.4939 0.4939 0.4290 0.4733 0.7047 0.5796 0.6532
0.6532
Free energy of the ion-electron system (eV)
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alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -513.86162039
-Hartree energ DENC = -921.32841074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.10962485
PAW double counting = 1684.58366026 -1654.69078456
entropy T*S EENTRO = -0.01712571
eigenvalues EBANDS = -430.99221619
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.44656585 eV
energy without entropy = -47.42944014 energy(sigma->0) = -47.44085728
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----------------------------------------- Iteration 1( 152) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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